3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one

C16H22N2O2S — CID 110931344

IUPAC3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one
SMILESCCCCn1c(SCCCCO)nc2ccccc2c1=O
InChIInChI=1S/C16H22N2O2S/c1-2-3-10-18-15(20)13-8-4-5-9-14(13)17-16(18)21-12-7-6-11-19/h4-5,8-9,19H,2-3,6-7,10-12H2,1H3
InChIKeyINGKDPHZUGWVPL-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.06
Rot. Bonds8

About 3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one

3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one (PubChem CID 110931344) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one
PubChem CID110931344
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one
SMILESCCCCn1c(SCCCCO)nc2ccccc2c1=O
InChIInChI=1S/C16H22N2O2S/c1-2-3-10-18-15(20)13-8-4-5-9-14(13)17-16(18)21-12-7-6-11-19/h4-5,8-9,19H,2-3,6-7,10-12H2,1H3
InChIKeyINGKDPHZUGWVPL-UHFFFAOYSA-N
XLogP3.06
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-butyl-2-(4-hydroxybutylsulfanyl)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

2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 78815225
2-(4-hydroxybutylsulfanyl)-3-propylquinazolin-4-one
CID 110931345
3-(3-hydroxypropyl)-2-(2-pyrazol-1-ylethylsulfanyl)quinazolin-4-one
CID 110902275
2-(2-bromoprop-2-enylsulfanyl)-3-butylquinazolin-4-one
CID 52727602
3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 47095161
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2595117
N-[(2R)-butan-2-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7856748
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-carbamoylacetamide
CID 2691088
N-[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]benzamide
CID 7856771
3-butyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylquinazolin-4-one
CID 7856825
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 7455033

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one (CID 110931344) is 3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one is CCCCn1c(SCCCCO)nc2ccccc2c1=O.
What is the InChIKey of 3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one?
The InChIKey is INGKDPHZUGWVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-2-3-10-18-15(20)13-8-4-5-9-14(13)17-16(18)21-12-7-6-11-19/h4-5,8-9,19H,2-3,6-7,10-12H2,1H3.
What are the key properties of 3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one?
3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one has a molecular weight of 306.43 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 110931344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).