1-[6-methyl-1-phenyl-4-(2-phenylethylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone

C21H21N3OS — CID 1358228

IUPAC1-[6-methyl-1-phenyl-4-(2-phenylethylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(NCCc2ccccc2)nc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C21H21N3OS/c1-15-19(16(2)25)20(22-14-13-17-9-5-3-6-10-17)23-21(26)24(15)18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3,(H,22,23,26)
InChIKeyJWWFQTAVDMLEAT-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.77
Rot. Bonds6

About 1-[6-methyl-1-phenyl-4-(2-phenylethylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone

1-[6-methyl-1-phenyl-4-(2-phenylethylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone (PubChem CID 1358228) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 1-[6-methyl-1-phenyl-4-(2-phenylethylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-methyl-1-phenyl-4-(2-phenylethylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone
PubChem CID1358228
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name1-[6-methyl-1-phenyl-4-(2-phenylethylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(NCCc2ccccc2)nc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C21H21N3OS/c1-15-19(16(2)25)20(22-14-13-17-9-5-3-6-10-17)23-21(26)24(15)18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3,(H,22,23,26)
InChIKeyJWWFQTAVDMLEAT-UHFFFAOYSA-N
XLogP4.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[6-methyl-1-phenyl-4-(2-phenylethylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone 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 1-[6-methyl-1-phenyl-4-(2-phenylethylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The IUPAC name of 1-[6-methyl-1-phenyl-4-(2-phenylethylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone (CID 1358228) is 1-[6-methyl-1-phenyl-4-(2-phenylethylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[6-methyl-1-phenyl-4-(2-phenylethylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[6-methyl-1-phenyl-4-(2-phenylethylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone is CC(=O)c1c(NCCc2ccccc2)nc(=S)n(-c2ccccc2)c1C.
What is the InChIKey of 1-[6-methyl-1-phenyl-4-(2-phenylethylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The InChIKey is JWWFQTAVDMLEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-15-19(16(2)25)20(22-14-13-17-9-5-3-6-10-17)23-21(26)24(15)18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3,(H,22,23,26).
What are the key properties of 1-[6-methyl-1-phenyl-4-(2-phenylethylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone?
1-[6-methyl-1-phenyl-4-(2-phenylethylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone has a molecular weight of 363.49 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-1-phenyl-4-(2-phenylethylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone is sourced from PubChem (CID 1358228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).