2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C15H16N2OS — CID 135412230

IUPAC2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCc1cccc(CSc2nc3c(c(=O)[nH]2)CCC3)c1
InChIInChI=1S/C15H16N2OS/c1-10-4-2-5-11(8-10)9-19-15-16-13-7-3-6-12(13)14(18)17-15/h2,4-5,8H,3,6-7,9H2,1H3,(H,16,17,18)
InChIKeyPUHZDFFPMMUTIV-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.86
Rot. Bonds3

About 2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 135412230) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID135412230
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCc1cccc(CSc2nc3c(c(=O)[nH]2)CCC3)c1
InChIInChI=1S/C15H16N2OS/c1-10-4-2-5-11(8-10)9-19-15-16-13-7-3-6-12(13)14(18)17-15/h2,4-5,8H,3,6-7,9H2,1H3,(H,16,17,18)
InChIKeyPUHZDFFPMMUTIV-UHFFFAOYSA-N
XLogP2.86
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135463918
3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 136923072
2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136923254
2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135546853
2-[(3,5-dimethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593265
N-(2,4-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135680917
5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 157250404
2-[(3-chlorophenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136683810
2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136684088
propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate
CID 136685393
2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 673905
N-(3,5-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135595016

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 135412230) is 2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is Cc1cccc(CSc2nc3c(c(=O)[nH]2)CCC3)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is PUHZDFFPMMUTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-10-4-2-5-11(8-10)9-19-15-16-13-7-3-6-12(13)14(18)17-15/h2,4-5,8H,3,6-7,9H2,1H3,(H,16,17,18).
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 272.37 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 135412230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).