1-(2-phenyl-6-pyrrolidin-1-yl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone

C16H17N3OS — CID 691299

IUPAC1-(2-phenyl-6-pyrrolidin-1-yl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(N2CCCC2)[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C16H17N3OS/c1-11(20)13-15(19-9-5-6-10-19)17-14(18-16(13)21)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3,(H,17,18,21)
InChIKeyZLELLENQJOISGK-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.61
Rot. Bonds3

About 1-(2-phenyl-6-pyrrolidin-1-yl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone

1-(2-phenyl-6-pyrrolidin-1-yl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone (PubChem CID 691299) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-(2-phenyl-6-pyrrolidin-1-yl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-phenyl-6-pyrrolidin-1-yl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone
PubChem CID691299
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name1-(2-phenyl-6-pyrrolidin-1-yl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(N2CCCC2)[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C16H17N3OS/c1-11(20)13-15(19-9-5-6-10-19)17-14(18-16(13)21)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3,(H,17,18,21)
InChIKeyZLELLENQJOISGK-UHFFFAOYSA-N
XLogP3.61
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-phenyl-6-pyrrolidin-1-yl-4-sulfanylidene-1H-pyrimidin-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-(2-phenyl-6-pyrrolidin-1-yl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
The IUPAC name of 1-(2-phenyl-6-pyrrolidin-1-yl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone (CID 691299) is 1-(2-phenyl-6-pyrrolidin-1-yl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(2-phenyl-6-pyrrolidin-1-yl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(2-phenyl-6-pyrrolidin-1-yl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone is CC(=O)c1c(N2CCCC2)[nH]c(-c2ccccc2)nc1=S.
What is the InChIKey of 1-(2-phenyl-6-pyrrolidin-1-yl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
The InChIKey is ZLELLENQJOISGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-11(20)13-15(19-9-5-6-10-19)17-14(18-16(13)21)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3,(H,17,18,21).
What are the key properties of 1-(2-phenyl-6-pyrrolidin-1-yl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
1-(2-phenyl-6-pyrrolidin-1-yl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone has a molecular weight of 299.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyl-6-pyrrolidin-1-yl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone is sourced from PubChem (CID 691299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).