2-benzylsulfanyl-4-propyl-1H-pyrimidin-6-one

C14H16N2OS — CID 135412240

IUPAC2-benzylsulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2ccccc2)n1
InChIInChI=1S/C14H16N2OS/c1-2-6-12-9-13(17)16-14(15-12)18-10-11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3,(H,15,16,17)
InChIKeyFAYRSRFFPOPDNK-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.01
Rot. Bonds5

About 2-benzylsulfanyl-4-propyl-1H-pyrimidin-6-one

2-benzylsulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135412240) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzylsulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135412240
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name2-benzylsulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2ccccc2)n1
InChIInChI=1S/C14H16N2OS/c1-2-6-12-9-13(17)16-14(15-12)18-10-11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3,(H,15,16,17)
InChIKeyFAYRSRFFPOPDNK-UHFFFAOYSA-N
XLogP3.01
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-benzylsulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135412240) is 2-benzylsulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzylsulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzylsulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is FAYRSRFFPOPDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-2-6-12-9-13(17)16-14(15-12)18-10-11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3,(H,15,16,17).
What are the key properties of 2-benzylsulfanyl-4-propyl-1H-pyrimidin-6-one?
2-benzylsulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 260.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135412240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).