4-[(4-methylphenyl)methylsulfanyl]-1-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C18H22N2OS — CID 35573111

IUPAC4-[(4-methylphenyl)methylsulfanyl]-1-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCCCn1c2c(c(SCc3ccc(C)cc3)nc1=O)CCC2
InChIInChI=1S/C18H22N2OS/c1-3-11-20-16-6-4-5-15(16)17(19-18(20)21)22-12-14-9-7-13(2)8-10-14/h7-10H,3-6,11-12H2,1-2H3
InChIKeyHHXPTSAOJJZSRD-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.74
Rot. Bonds5

About 4-[(4-methylphenyl)methylsulfanyl]-1-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

4-[(4-methylphenyl)methylsulfanyl]-1-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 35573111) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methylsulfanyl]-1-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)methylsulfanyl]-1-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID35573111
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name4-[(4-methylphenyl)methylsulfanyl]-1-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCCCn1c2c(c(SCc3ccc(C)cc3)nc1=O)CCC2
InChIInChI=1S/C18H22N2OS/c1-3-11-20-16-6-4-5-15(16)17(19-18(20)21)22-12-14-9-7-13(2)8-10-14/h7-10H,3-6,11-12H2,1-2H3
InChIKeyHHXPTSAOJJZSRD-UHFFFAOYSA-N
XLogP3.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methylsulfanyl]-1-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-[(4-methylphenyl)methylsulfanyl]-1-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 35573111) is 4-[(4-methylphenyl)methylsulfanyl]-1-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-[(4-methylphenyl)methylsulfanyl]-1-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-[(4-methylphenyl)methylsulfanyl]-1-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is CCCn1c2c(c(SCc3ccc(C)cc3)nc1=O)CCC2.
What is the InChIKey of 4-[(4-methylphenyl)methylsulfanyl]-1-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is HHXPTSAOJJZSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-3-11-20-16-6-4-5-15(16)17(19-18(20)21)22-12-14-9-7-13(2)8-10-14/h7-10H,3-6,11-12H2,1-2H3.
What are the key properties of 4-[(4-methylphenyl)methylsulfanyl]-1-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
4-[(4-methylphenyl)methylsulfanyl]-1-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 314.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methylsulfanyl]-1-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 35573111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).