3-cyclohexyl-2-sulfanylidene-1H-quinazolin-4-one

C14H16N2OS — CID 791458

IUPAC3-cyclohexyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C14H16N2OS/c17-13-11-8-4-5-9-12(11)15-14(18)16(13)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,18)
InChIKeyMCTGJKRPXXKWGV-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.56
Rot. Bonds1

About 3-cyclohexyl-2-sulfanylidene-1H-quinazolin-4-one

3-cyclohexyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 791458) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-cyclohexyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-cyclohexyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID791458
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name3-cyclohexyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C14H16N2OS/c17-13-11-8-4-5-9-12(11)15-14(18)16(13)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,18)
InChIKeyMCTGJKRPXXKWGV-UHFFFAOYSA-N
XLogP3.56
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.56
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 3-cyclohexyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-cyclohexyl-2-sulfanylidene-1H-quinazolin-4-one (CID 791458) is 3-cyclohexyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-cyclohexyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-cyclohexyl-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is MCTGJKRPXXKWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c17-13-11-8-4-5-9-12(11)15-14(18)16(13)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,18).
What are the key properties of 3-cyclohexyl-2-sulfanylidene-1H-quinazolin-4-one?
3-cyclohexyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 260.36 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 791458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).