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

C16H19N3OS — CID 2192094

IUPAC1-[6-methyl-1-phenyl-4-(propylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCCCNc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O
InChIInChI=1S/C16H19N3OS/c1-4-10-17-15-14(12(3)20)11(2)19(16(21)18-15)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,17,18,21)
InChIKeyOARJILMQYFSPSI-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.93
Rot. Bonds5

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

1-[6-methyl-1-phenyl-4-(propylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone (PubChem CID 2192094) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-[6-methyl-1-phenyl-4-(propylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-methyl-1-phenyl-4-(propylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone
PubChem CID2192094
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name1-[6-methyl-1-phenyl-4-(propylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCCCNc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O
InChIInChI=1S/C16H19N3OS/c1-4-10-17-15-14(12(3)20)11(2)19(16(21)18-15)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,17,18,21)
InChIKeyOARJILMQYFSPSI-UHFFFAOYSA-N
XLogP3.93
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.93
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-(propylamino)-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

Related Compounds

5-Acetyl-4-(benzylamino)-6-methyl-1-phenylpyrimidin-2-one
CID 747912
1-(6-Methyl-1-phenyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
CID 687391
1-{6-Methyl-1-phenyl-4-[(2-phenylethyl)amino]-2-thioxo-1,2-dihydropyrimidin-5-yl}ethanone
CID 1358228
1-(6-Methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
CID 873512
1-[4-(Benzylamino)-1-ethyl-6-methyl-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 892486
1-[1-Ethyl-4-[4-(4-fluorophenyl)-1-piperazinyl]-6-methyl-2-sulfanylidene-5-pyrimidinyl]ethanone
CID 1316596
1-[6-Methyl-1-phenyl-4-(4-phenylpiperazin-1-yl)-2-thioxo-1,2-dihydropyrimidin-5-yl]ethanone
CID 1357539
1-{4-[4-(2-Hydroxyethyl)-1-piperazinyl]-6-methyl-1-phenyl-2-thioxo-1,2-dihydro-5-pyrimidinyl}ethanone
CID 1491039
1-(5-Acetyl-6-methyl-1-phenyl-2-thioxo-1,2-dihydro-4-pyrimidinyl)-4-piperidinecarboxamide
CID 1520411
1-[4-(4-Benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-thioxo-1,2-dihydropyrimidin-5-yl]ethanone
CID 5184323
1-[4-[4-(4-Fluorophenyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
CID 1011124
1-[4-(Butylamino)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
CID 1826779

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-1-phenyl-4-(propylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The IUPAC name of 1-[6-methyl-1-phenyl-4-(propylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone (CID 2192094) is 1-[6-methyl-1-phenyl-4-(propylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[6-methyl-1-phenyl-4-(propylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[6-methyl-1-phenyl-4-(propylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone is CCCNc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O.
What is the InChIKey of 1-[6-methyl-1-phenyl-4-(propylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The InChIKey is OARJILMQYFSPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-4-10-17-15-14(12(3)20)11(2)19(16(21)18-15)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,17,18,21).
What are the key properties of 1-[6-methyl-1-phenyl-4-(propylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone?
1-[6-methyl-1-phenyl-4-(propylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone has a molecular weight of 301.41 g/mol, XLogP of 3.93, 5 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-(propylamino)-2-sulfanylidenepyrimidin-5-yl]ethanone is sourced from PubChem (CID 2192094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).