3-(cyanomethylsulfanyl)-5-phenyl-1,2-thiazole-4-carbonitrile

C12H7N3S2 — CID 5271969

IUPAC3-(cyanomethylsulfanyl)-5-phenyl-1,2-thiazole-4-carbonitrile
SMILESN#CCSc1nsc(-c2ccccc2)c1C#N
InChIInChI=1S/C12H7N3S2/c13-6-7-16-12-10(8-14)11(17-15-12)9-4-2-1-3-5-9/h1-5H,7H2
InChIKeyYRQJZAQEVMHBKN-UHFFFAOYSA-N
MW257.34 g/mol
LogP3.30
Rot. Bonds3

About 3-(cyanomethylsulfanyl)-5-phenyl-1,2-thiazole-4-carbonitrile

3-(cyanomethylsulfanyl)-5-phenyl-1,2-thiazole-4-carbonitrile (PubChem CID 5271969) has the molecular formula C12H7N3S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-(cyanomethylsulfanyl)-5-phenyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-(cyanomethylsulfanyl)-5-phenyl-1,2-thiazole-4-carbonitrile
PubChem CID5271969
Molecular FormulaC12H7N3S2
Molecular Weight257.34 g/mol
Exact Mass257.01
IUPAC Name3-(cyanomethylsulfanyl)-5-phenyl-1,2-thiazole-4-carbonitrile
SMILESN#CCSc1nsc(-c2ccccc2)c1C#N
InChIInChI=1S/C12H7N3S2/c13-6-7-16-12-10(8-14)11(17-15-12)9-4-2-1-3-5-9/h1-5H,7H2
InChIKeyYRQJZAQEVMHBKN-UHFFFAOYSA-N
XLogP3.30
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(cyanomethylsulfanyl)-5-phenyl-1,2-thiazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethylsulfanyl)-5-phenyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-(cyanomethylsulfanyl)-5-phenyl-1,2-thiazole-4-carbonitrile (CID 5271969) is 3-(cyanomethylsulfanyl)-5-phenyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-(cyanomethylsulfanyl)-5-phenyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-(cyanomethylsulfanyl)-5-phenyl-1,2-thiazole-4-carbonitrile is N#CCSc1nsc(-c2ccccc2)c1C#N.
What is the InChIKey of 3-(cyanomethylsulfanyl)-5-phenyl-1,2-thiazole-4-carbonitrile?
The InChIKey is YRQJZAQEVMHBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3S2/c13-6-7-16-12-10(8-14)11(17-15-12)9-4-2-1-3-5-9/h1-5H,7H2.
What are the key properties of 3-(cyanomethylsulfanyl)-5-phenyl-1,2-thiazole-4-carbonitrile?
3-(cyanomethylsulfanyl)-5-phenyl-1,2-thiazole-4-carbonitrile has a molecular weight of 257.34 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethylsulfanyl)-5-phenyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 5271969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).