1-phenyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C13H12N2OS — CID 893043

IUPAC1-phenyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1[nH]c(=S)c2c(n1-c1ccccc1)CCC2
InChIInChI=1S/C13H12N2OS/c16-13-14-12(17)10-7-4-8-11(10)15(13)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,16,17)
InChIKeyZQPGVNGOSNPLPX-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.38
Rot. Bonds1

About 1-phenyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

1-phenyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 893043) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 1-phenyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-phenyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID893043
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name1-phenyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1[nH]c(=S)c2c(n1-c1ccccc1)CCC2
InChIInChI=1S/C13H12N2OS/c16-13-14-12(17)10-7-4-8-11(10)15(13)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,16,17)
InChIKeyZQPGVNGOSNPLPX-UHFFFAOYSA-N
XLogP2.38
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5,6-trimethyl-1-phenyl-3,4-dihydropyrimidine-2(1H)-thione
CID 768560
1-Phenyl-4-thioxoimidazolidin-2-one
CID 3750045
9-Phenyl-6,8-bis(sulfanylidene)-3,7-dihydropurin-2-one
CID 3830630
3,6-Diphenyl-5-sulfanyl-2-thioxo-thiazolo[4,5-d]pyrimidin-7-one
CID 3003120
1-Phenyl-2-thiobiuret
CID 3571578
1-(cyclohex-1-en-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 45791399
2,3-Dihydro-3-phenyl-5-mercapto-6-ethyl-2-thioxothiazolo[4,5-d]pyrimidine-7(6H)-one
CID 3003147
3-Phenyl-2,5-dithioxo-2,3,5,6-tetrahydrothiazolo[4,5-d]pyrimidin-7(4H)-one
CID 3004397
3-Phenyl-5,7-bis(sulfanyl)thiazolo[4,5-d]pyrimidine-2-thione
CID 3004398
2-hydroxy-6-mercapto-9-phenyl-7,9-dihydro-8H-purin-8-one
CID 3246125
N-Carbamothioyl-N-phenylacetamide
CID 13865827
4,6,6-trimethyl-3-phenyl-1H-pyrimidin-2-one
CID 794724

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-phenyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 893043) is 1-phenyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-phenyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-phenyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1[nH]c(=S)c2c(n1-c1ccccc1)CCC2.
What is the InChIKey of 1-phenyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is ZQPGVNGOSNPLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c16-13-14-12(17)10-7-4-8-11(10)15(13)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,16,17).
What are the key properties of 1-phenyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-phenyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 244.32 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 893043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).