6-[(4-methylcyclohexyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C15H23N3OS — CID 140917758

IUPAC6-[(4-methylcyclohexyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC1CCC(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)CC1
InChIInChI=1S/C15H23N3OS/c1-10-2-4-11(5-3-10)8-18-7-6-13-12(9-18)14(19)17-15(20)16-13/h10-11H,2-9H2,1H3,(H2,16,17,19,20)
InChIKeyCAYLNZOETJFSCS-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.62
Rot. Bonds2

About 6-[(4-methylcyclohexyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(4-methylcyclohexyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 140917758) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 6-[(4-methylcyclohexyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-methylcyclohexyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID140917758
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name6-[(4-methylcyclohexyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC1CCC(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)CC1
InChIInChI=1S/C15H23N3OS/c1-10-2-4-11(5-3-10)8-18-7-6-13-12(9-18)14(19)17-15(20)16-13/h10-11H,2-9H2,1H3,(H2,16,17,19,20)
InChIKeyCAYLNZOETJFSCS-UHFFFAOYSA-N
XLogP2.62
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylcyclohexyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-methylcyclohexyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 140917758) is 6-[(4-methylcyclohexyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-methylcyclohexyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-methylcyclohexyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC1CCC(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)CC1.
What is the InChIKey of 6-[(4-methylcyclohexyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CAYLNZOETJFSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-10-2-4-11(5-3-10)8-18-7-6-13-12(9-18)14(19)17-15(20)16-13/h10-11H,2-9H2,1H3,(H2,16,17,19,20).
What are the key properties of 6-[(4-methylcyclohexyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-methylcyclohexyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 293.44 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylcyclohexyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 140917758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).