5-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile

C13H12N2S2 — CID 3293423

IUPAC5-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile
SMILESCc1ccc(CSc2nsc(C)c2C#N)cc1
InChIInChI=1S/C13H12N2S2/c1-9-3-5-11(6-4-9)8-16-13-12(7-14)10(2)17-15-13/h3-6H,8H2,1-2H3
InChIKeyKVMOSXBFOCPTTB-UHFFFAOYSA-N
MW260.39 g/mol
LogP3.92
Rot. Bonds3

About 5-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile

5-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile (PubChem CID 3293423) has the molecular formula C13H12N2S2 and a molecular weight of 260.39 g/mol. Its IUPAC name is 5-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile
PubChem CID3293423
Molecular FormulaC13H12N2S2
Molecular Weight260.39 g/mol
Exact Mass260.04
IUPAC Name5-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile
SMILESCc1ccc(CSc2nsc(C)c2C#N)cc1
InChIInChI=1S/C13H12N2S2/c1-9-3-5-11(6-4-9)8-16-13-12(7-14)10(2)17-15-13/h3-6H,8H2,1-2H3
InChIKeyKVMOSXBFOCPTTB-UHFFFAOYSA-N
XLogP3.92
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-methyl-3-[(4-methylphenyl)methylsulfanyl]-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

Related Compounds

5-methyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
CID 512963
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile
CID 4669890
6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4096555
2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 724579
4,6-bis[(E)-2-(4-methylphenyl)ethenyl]-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
CID 6279804
2-benzylsulfanyl-4-methylpyridine-3-carbonitrile
CID 5213146
6-formyl-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
CID 88972919
3-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
CID 115577669
5-methoxy-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazole
CID 141087782
2-[(4-tert-butylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 866024
methyl 5-[[4-cyano-3-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,2-thiazol-5-yl]sulfanylmethyl]furan-2-carboxylate
CID 3617777
2-[[4-[[5-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile
CID 3165592

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile (CID 3293423) is 5-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile is Cc1ccc(CSc2nsc(C)c2C#N)cc1.
What is the InChIKey of 5-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile?
The InChIKey is KVMOSXBFOCPTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S2/c1-9-3-5-11(6-4-9)8-16-13-12(7-14)10(2)17-15-13/h3-6H,8H2,1-2H3.
What are the key properties of 5-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile?
5-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile has a molecular weight of 260.39 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 3293423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).