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

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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).