3-(2-methylprop-2-enyl)-2-sulfanylidene-1H-quinazolin-4-one

C12H12N2OS — CID 680844

IUPAC3-(2-methylprop-2-enyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESC=C(C)Cn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C12H12N2OS/c1-8(2)7-14-11(15)9-5-3-4-6-10(9)13-12(14)16/h3-6H,1,7H2,2H3,(H,13,16)
InChIKeyWNLISRVBNBGUGG-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.64
Rot. Bonds2

About 3-(2-methylprop-2-enyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(2-methylprop-2-enyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 680844) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 3-(2-methylprop-2-enyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(2-methylprop-2-enyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID680844
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name3-(2-methylprop-2-enyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESC=C(C)Cn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C12H12N2OS/c1-8(2)7-14-11(15)9-5-3-4-6-10(9)13-12(14)16/h3-6H,1,7H2,2H3,(H,13,16)
InChIKeyWNLISRVBNBGUGG-UHFFFAOYSA-N
XLogP2.64
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.64
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'}

Analyze 3-(2-methylprop-2-enyl)-2-sulfanylidene-1H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(2-methylprop-2-enyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 680844) is 3-(2-methylprop-2-enyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(2-methylprop-2-enyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(2-methylprop-2-enyl)-2-sulfanylidene-1H-quinazolin-4-one is C=C(C)Cn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-(2-methylprop-2-enyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is WNLISRVBNBGUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-8(2)7-14-11(15)9-5-3-4-6-10(9)13-12(14)16/h3-6H,1,7H2,2H3,(H,13,16).
What are the key properties of 3-(2-methylprop-2-enyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(2-methylprop-2-enyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 232.31 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 680844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).