ContaminantDB: [({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]methanimidamide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 13:33:33 UTC

Update Date

2016-11-09 01:23:23 UTC

Accession Number

CHEM045656

Identification

Common Name

[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]methanimidamide

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulphanyl}methanimidamide	Generator

Chemical Formula

C₆H₁₀N₆S₂

Average Molecular Mass

230.310 g/mol

Monoisotopic Mass

230.041 g/mol

CAS Registry Number

Not Available

IUPAC Name

{[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanyl}methanimidamide

Traditional Name

[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanylmethanimidamide

SMILES

NC(=N)NC1=NC(CSC(N)=N)=CS1

InChI Identifier

InChI=1S/C6H10N6S2/c7-4(8)12-6-11-3(2-14-6)1-13-5(9)10/h2H,1H2,(H3,9,10)(H4,7,8,11,12)

InChI Key

QUBHCMPAOWIZMT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4-disubstituted thiazoles

Alternative Parents

Substituents

2,4-disubstituted 1,3-thiazole
Heteroaromatic compound
Guanidine
Isothiourea
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Carboximidamide
Organosulfur compound
Organonitrogen compound
Imine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.081 g/L	ALOGPS
logP	0.04	ALOGPS
logP	0.23	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	10.52	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	124.66 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	80.03 m³·mol⁻¹	ChemAxon
Polarizability	22.83 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0920000000-650c19f5ae26d955ddb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-3900000000-b1fbbed254455a2faeda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06rf-9700000000-0bf1113f02b9e2e80054	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004r-2590000000-b3752229c7585c07d2cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-3900000000-98db06713b2e8b27b383	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-37ade1083b0a6ff4600e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

1872420

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]methanimidamide (CHEM045656)

Structure for CHEM045656: [({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]methanimidamide