5-(cyclohexylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one

C12H18N2OS — CID 12783837

IUPAC5-(cyclohexylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(CC2CCCCC2)c(=O)[nH]1
InChIInChI=1S/C12H18N2OS/c1-16-12-13-8-10(11(15)14-12)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,13,14,15)
InChIKeyBQWYVFWLLFIBSX-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.61
Rot. Bonds3

About 5-(cyclohexylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one

5-(cyclohexylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 12783837) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(cyclohexylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID12783837
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name5-(cyclohexylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(CC2CCCCC2)c(=O)[nH]1
InChIInChI=1S/C12H18N2OS/c1-16-12-13-8-10(11(15)14-12)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,13,14,15)
InChIKeyBQWYVFWLLFIBSX-UHFFFAOYSA-N
XLogP2.61
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(cyclohexylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one 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 5-(cyclohexylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-(cyclohexylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one (CID 12783837) is 5-(cyclohexylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(cyclohexylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-(cyclohexylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1ncc(CC2CCCCC2)c(=O)[nH]1.
What is the InChIKey of 5-(cyclohexylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is BQWYVFWLLFIBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-16-12-13-8-10(11(15)14-12)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,13,14,15).
What are the key properties of 5-(cyclohexylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
5-(cyclohexylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 238.36 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 12783837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).