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

C12H18N2OS — CID 62403266

IUPAC1-(4-ethylcyclohexyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCC1CCC(n2ccc(=O)[nH]c2=S)CC1
InChIInChI=1S/C12H18N2OS/c1-2-9-3-5-10(6-4-9)14-8-7-11(15)13-12(14)16/h7-10H,2-6H2,1H3,(H,13,15,16)
InChIKeyHVSAKIROGBMQLQ-UHFFFAOYSA-N
MW238.36 g/mol
LogP3.05
Rot. Bonds2

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

1-(4-ethylcyclohexyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 62403266) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-(4-ethylcyclohexyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(4-ethylcyclohexyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID62403266
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name1-(4-ethylcyclohexyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCC1CCC(n2ccc(=O)[nH]c2=S)CC1
InChIInChI=1S/C12H18N2OS/c1-2-9-3-5-10(6-4-9)14-8-7-11(15)13-12(14)16/h7-10H,2-6H2,1H3,(H,13,15,16)
InChIKeyHVSAKIROGBMQLQ-UHFFFAOYSA-N
XLogP3.05
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 53.05
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-ethylcyclohexyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(4-ethylcyclohexyl)-2-sulfanylidenepyrimidin-4-one (CID 62403266) is 1-(4-ethylcyclohexyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(4-ethylcyclohexyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(4-ethylcyclohexyl)-2-sulfanylidenepyrimidin-4-one is CCC1CCC(n2ccc(=O)[nH]c2=S)CC1.
What is the InChIKey of 1-(4-ethylcyclohexyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HVSAKIROGBMQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-2-9-3-5-10(6-4-9)14-8-7-11(15)13-12(14)16/h7-10H,2-6H2,1H3,(H,13,15,16).
What are the key properties of 1-(4-ethylcyclohexyl)-2-sulfanylidenepyrimidin-4-one?
1-(4-ethylcyclohexyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 238.36 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylcyclohexyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 62403266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).