2-hexylsulfanyl-3H-quinazolin-4-one

C14H18N2OS — CID 135492059

IUPAC2-hexylsulfanyl-3H-quinazolin-4-one
SMILESCCCCCCSc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H18N2OS/c1-2-3-4-7-10-18-14-15-12-9-6-5-8-11(12)13(17)16-14/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16,17)
InChIKeyRAUCLOWFYBAOBC-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.60
Rot. Bonds6

About 2-hexylsulfanyl-3H-quinazolin-4-one

2-hexylsulfanyl-3H-quinazolin-4-one (PubChem CID 135492059) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-hexylsulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-hexylsulfanyl-3H-quinazolin-4-one
PubChem CID135492059
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name2-hexylsulfanyl-3H-quinazolin-4-one
SMILESCCCCCCSc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H18N2OS/c1-2-3-4-7-10-18-14-15-12-9-6-5-8-11(12)13(17)16-14/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16,17)
InChIKeyRAUCLOWFYBAOBC-UHFFFAOYSA-N
XLogP3.60
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hexylsulfanyl-3H-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-heptylsulfanyl-3H-quinazolin-4-one
CID 135464963
N-hexyl-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 137310422
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one
CID 135629888
2-[2-(2-methoxyphenoxy)ethylsulfanyl]-3H-quinazolin-4-one
CID 135449239
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N,N-dipropylacetamide
CID 136686194
4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid
CID 136923374
2-(2-naphthalen-1-yloxyethylsulfanyl)-3H-quinazolin-4-one
CID 135460544
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
ethyl 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]heptanoate
CID 136908450
2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 162676807

Frequently Asked Questions

What is the IUPAC name of 2-hexylsulfanyl-3H-quinazolin-4-one?
The IUPAC name of 2-hexylsulfanyl-3H-quinazolin-4-one (CID 135492059) is 2-hexylsulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-hexylsulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 2-hexylsulfanyl-3H-quinazolin-4-one is CCCCCCSc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-hexylsulfanyl-3H-quinazolin-4-one?
The InChIKey is RAUCLOWFYBAOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-2-3-4-7-10-18-14-15-12-9-6-5-8-11(12)13(17)16-14/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16,17).
What are the key properties of 2-hexylsulfanyl-3H-quinazolin-4-one?
2-hexylsulfanyl-3H-quinazolin-4-one has a molecular weight of 262.38 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 135492059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).