3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one

C16H18N2OS — CID 807484

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCC1=CCCCC1
InChIInChI=1S/C16H18N2OS/c19-15-13-8-4-5-9-14(13)17-16(20)18(15)11-10-12-6-2-1-3-7-12/h4-6,8-9H,1-3,7,10-11H2,(H,17,20)
InChIKeyJDECVXZEQNKTCE-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.95
Rot. Bonds3

About 3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 807484) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID807484
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCC1=CCCCC1
InChIInChI=1S/C16H18N2OS/c19-15-13-8-4-5-9-14(13)17-16(20)18(15)11-10-12-6-2-1-3-7-12/h4-6,8-9H,1-3,7,10-11H2,(H,17,20)
InChIKeyJDECVXZEQNKTCE-UHFFFAOYSA-N
XLogP3.95
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 807484) is 3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1CCC1=CCCCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is JDECVXZEQNKTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c19-15-13-8-4-5-9-14(13)17-16(20)18(15)11-10-12-6-2-1-3-7-12/h4-6,8-9H,1-3,7,10-11H2,(H,17,20).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 286.40 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 807484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).