3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carbonitrile

C12H10N2S3 — CID 1488623

IUPAC3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carbonitrile
SMILESCSc1c(C#N)sc(=S)n1-c1ccc(C)cc1
InChIInChI=1S/C12H10N2S3/c1-8-3-5-9(6-4-8)14-11(16-2)10(7-13)17-12(14)15/h3-6H,1-2H3
InChIKeyRVFKDYKAHKQQBR-UHFFFAOYSA-N
MW278.43 g/mol
LogP4.17
Rot. Bonds2

About 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carbonitrile

3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carbonitrile (PubChem CID 1488623) has the molecular formula C12H10N2S3 and a molecular weight of 278.43 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carbonitrile
PubChem CID1488623
Molecular FormulaC12H10N2S3
Molecular Weight278.43 g/mol
Exact Mass278.00
IUPAC Name3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carbonitrile
SMILESCSc1c(C#N)sc(=S)n1-c1ccc(C)cc1
InChIInChI=1S/C12H10N2S3/c1-8-3-5-9(6-4-8)14-11(16-2)10(7-13)17-12(14)15/h3-6H,1-2H3
InChIKeyRVFKDYKAHKQQBR-UHFFFAOYSA-N
XLogP4.17
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carbonitrile?
The IUPAC name of 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carbonitrile (CID 1488623) is 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carbonitrile is CSc1c(C#N)sc(=S)n1-c1ccc(C)cc1.
What is the InChIKey of 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carbonitrile?
The InChIKey is RVFKDYKAHKQQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2S3/c1-8-3-5-9(6-4-8)14-11(16-2)10(7-13)17-12(14)15/h3-6H,1-2H3.
What are the key properties of 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carbonitrile?
3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carbonitrile has a molecular weight of 278.43 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 1488623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).