6-[(4-methylcyclohexyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thiolate

C15H22N3OS- — CID 140917757

IUPAC6-[(4-methylcyclohexyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thiolate
SMILESCC1CCC(CN2CCc3nc([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)/p-1
InChIKeyCAYLNZOETJFSCS-UHFFFAOYSA-M
MW292.43 g/mol
LogP1.86
Rot. Bonds2

About 6-[(4-methylcyclohexyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thiolate

6-[(4-methylcyclohexyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thiolate (PubChem CID 140917757) has the molecular formula C15H22N3OS- and a molecular weight of 292.43 g/mol. Its IUPAC name is 6-[(4-methylcyclohexyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thiolate.

Molecular Properties

Compound Name6-[(4-methylcyclohexyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thiolate
PubChem CID140917757
Molecular FormulaC15H22N3OS-
Molecular Weight292.43 g/mol
Exact Mass292.15
IUPAC Name6-[(4-methylcyclohexyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thiolate
SMILESCC1CCC(CN2CCc3nc([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)/p-1
InChIKeyCAYLNZOETJFSCS-UHFFFAOYSA-M
XLogP1.86
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylcyclohexyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thiolate?
The IUPAC name of 6-[(4-methylcyclohexyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thiolate (CID 140917757) is 6-[(4-methylcyclohexyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thiolate.
What is the SMILES notation for 6-[(4-methylcyclohexyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thiolate?
The canonical SMILES for 6-[(4-methylcyclohexyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thiolate is CC1CCC(CN2CCc3nc([S-])[nH]c(=O)c3C2)CC1.
What is the InChIKey of 6-[(4-methylcyclohexyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thiolate?
The InChIKey is CAYLNZOETJFSCS-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 6-[(4-methylcyclohexyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thiolate?
6-[(4-methylcyclohexyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thiolate has a molecular weight of 292.43 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylcyclohexyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thiolate is sourced from PubChem (CID 140917757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).