1-(4-propylcyclohexyl)-2-sulfanylidenepyrimidin-4-one

C13H20N2OS — CID 62403269

IUPAC1-(4-propylcyclohexyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCCC1CCC(n2ccc(=O)[nH]c2=S)CC1
InChIInChI=1S/C13H20N2OS/c1-2-3-10-4-6-11(7-5-10)15-9-8-12(16)14-13(15)17/h8-11H,2-7H2,1H3,(H,14,16,17)
InChIKeyKPNNOYPBFZWRLM-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.44
Rot. Bonds3

About 1-(4-propylcyclohexyl)-2-sulfanylidenepyrimidin-4-one

1-(4-propylcyclohexyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 62403269) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(4-propylcyclohexyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(4-propylcyclohexyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID62403269
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-(4-propylcyclohexyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCCC1CCC(n2ccc(=O)[nH]c2=S)CC1
InChIInChI=1S/C13H20N2OS/c1-2-3-10-4-6-11(7-5-10)15-9-8-12(16)14-13(15)17/h8-11H,2-7H2,1H3,(H,14,16,17)
InChIKeyKPNNOYPBFZWRLM-UHFFFAOYSA-N
XLogP3.44
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
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 1-(4-propylcyclohexyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(4-propylcyclohexyl)-2-sulfanylidenepyrimidin-4-one (CID 62403269) is 1-(4-propylcyclohexyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(4-propylcyclohexyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(4-propylcyclohexyl)-2-sulfanylidenepyrimidin-4-one is CCCC1CCC(n2ccc(=O)[nH]c2=S)CC1.
What is the InChIKey of 1-(4-propylcyclohexyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is KPNNOYPBFZWRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-2-3-10-4-6-11(7-5-10)15-9-8-12(16)14-13(15)17/h8-11H,2-7H2,1H3,(H,14,16,17).
What are the key properties of 1-(4-propylcyclohexyl)-2-sulfanylidenepyrimidin-4-one?
1-(4-propylcyclohexyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 252.38 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propylcyclohexyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 62403269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).