3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one

C17H22N2OS — CID 112777878

IUPAC3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
SMILESC=C(C)CSc1nc2ccccc2c(=O)n1CCC(C)C
InChIInChI=1S/C17H22N2OS/c1-12(2)9-10-19-16(20)14-7-5-6-8-15(14)18-17(19)21-11-13(3)4/h5-8,12H,3,9-11H2,1-2,4H3
InChIKeyRTVIZNWAWDMELC-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.11
Rot. Bonds6

About 3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one

3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one (PubChem CID 112777878) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
PubChem CID112777878
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
SMILESC=C(C)CSc1nc2ccccc2c(=O)n1CCC(C)C
InChIInChI=1S/C17H22N2OS/c1-12(2)9-10-19-16(20)14-7-5-6-8-15(14)18-17(19)21-11-13(3)4/h5-8,12H,3,9-11H2,1-2,4H3
InChIKeyRTVIZNWAWDMELC-UHFFFAOYSA-N
XLogP4.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)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

Related Compounds

3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 47095161
3-(3-methylbutyl)-2-methylsulfanylquinazolin-4-one
CID 84603727
N-(4-acetamidophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517299
tert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 55311667
3-methyl-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 2980541
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 7465822
N-(2-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713171
3-(3-methylbutyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 16517277
N-(3-methylbutylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713138
N-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7465834
3-(3-methylbutyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 7713133
1-methyl-N-[2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrrole-2-carboxamide
CID 7465780

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one (CID 112777878) is 3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one is C=C(C)CSc1nc2ccccc2c(=O)n1CCC(C)C.
What is the InChIKey of 3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one?
The InChIKey is RTVIZNWAWDMELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-12(2)9-10-19-16(20)14-7-5-6-8-15(14)18-17(19)21-11-13(3)4/h5-8,12H,3,9-11H2,1-2,4H3.
What are the key properties of 3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one?
3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one has a molecular weight of 302.44 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 112777878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).