2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetonitrile

C16H15N3OS2 — CID 3168062

IUPAC2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetonitrile
SMILESCc1ccc(C(=O)CSc2nc(C)cc(SCC#N)n2)cc1
InChIInChI=1S/C16H15N3OS2/c1-11-3-5-13(6-4-11)14(20)10-22-16-18-12(2)9-15(19-16)21-8-7-17/h3-6,9H,8,10H2,1-2H3
InChIKeyCTMNUDXRRKDSTA-UHFFFAOYSA-N
MW329.45 g/mol
LogP3.68
Rot. Bonds6

About 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetonitrile

2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetonitrile (PubChem CID 3168062) has the molecular formula C16H15N3OS2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetonitrile
PubChem CID3168062
Molecular FormulaC16H15N3OS2
Molecular Weight329.45 g/mol
Exact Mass329.07
IUPAC Name2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetonitrile
SMILESCc1ccc(C(=O)CSc2nc(C)cc(SCC#N)n2)cc1
InChIInChI=1S/C16H15N3OS2/c1-11-3-5-13(6-4-11)14(20)10-22-16-18-12(2)9-15(19-16)21-8-7-17/h3-6,9H,8,10H2,1-2H3
InChIKeyCTMNUDXRRKDSTA-UHFFFAOYSA-N
XLogP3.68
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetonitrile 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 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetonitrile?
The IUPAC name of 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetonitrile (CID 3168062) is 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetonitrile is Cc1ccc(C(=O)CSc2nc(C)cc(SCC#N)n2)cc1.
What is the InChIKey of 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetonitrile?
The InChIKey is CTMNUDXRRKDSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS2/c1-11-3-5-13(6-4-11)14(20)10-22-16-18-12(2)9-15(19-16)21-8-7-17/h3-6,9H,8,10H2,1-2H3.
What are the key properties of 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetonitrile?
2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetonitrile has a molecular weight of 329.45 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetonitrile is sourced from PubChem (CID 3168062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).