2-(2-methyl-3-sulfanylbutan-2-yl)-3H-quinazolin-4-one

C13H16N2OS — CID 137277379

IUPAC2-(2-methyl-3-sulfanylbutan-2-yl)-3H-quinazolin-4-one
SMILESCC(S)C(C)(C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C13H16N2OS/c1-8(17)13(2,3)12-14-10-7-5-4-6-9(10)11(16)15-12/h4-8,17H,1-3H3,(H,14,15,16)
InChIKeyHFZANSMOEJUVEX-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.52
Rot. Bonds2

About 2-(2-methyl-3-sulfanylbutan-2-yl)-3H-quinazolin-4-one

2-(2-methyl-3-sulfanylbutan-2-yl)-3H-quinazolin-4-one (PubChem CID 137277379) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-(2-methyl-3-sulfanylbutan-2-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(2-methyl-3-sulfanylbutan-2-yl)-3H-quinazolin-4-one
PubChem CID137277379
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-(2-methyl-3-sulfanylbutan-2-yl)-3H-quinazolin-4-one
SMILESCC(S)C(C)(C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C13H16N2OS/c1-8(17)13(2,3)12-14-10-7-5-4-6-9(10)11(16)15-12/h4-8,17H,1-3H3,(H,14,15,16)
InChIKeyHFZANSMOEJUVEX-UHFFFAOYSA-N
XLogP2.52
TPSA45.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-(4-tert-butylphenyl)-3H-quinazolin-4-one
CID 135443955
2-(dimethoxymethyl)-3H-quinazolin-4-one
CID 135453675
2-amino-3H-quinazolin-4-one;methanedithioic acid
CID 175778802
4-oxo-N-(1-phenylethyl)-3H-quinazoline-2-carboxamide
CID 135653744
2-[(2-amino-2-methylpropoxy)methyl]-3H-quinazolin-4-one
CID 136767041
N-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]formamide
CID 137132952
2-[(1R)-1-[methyl-[(1S)-1-phenylethyl]amino]ethyl]-3H-quinazolin-4-one
CID 136794259
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-[(1R)-1-phenylethyl]azanium
CID 135612855
2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one
CID 139894083
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-[(1S)-1-phenylethyl]azanium
CID 135612853
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-3H-quinazoline-2-carboxamide
CID 136829251

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-sulfanylbutan-2-yl)-3H-quinazolin-4-one?
The IUPAC name of 2-(2-methyl-3-sulfanylbutan-2-yl)-3H-quinazolin-4-one (CID 137277379) is 2-(2-methyl-3-sulfanylbutan-2-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(2-methyl-3-sulfanylbutan-2-yl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(2-methyl-3-sulfanylbutan-2-yl)-3H-quinazolin-4-one is CC(S)C(C)(C)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-(2-methyl-3-sulfanylbutan-2-yl)-3H-quinazolin-4-one?
The InChIKey is HFZANSMOEJUVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-8(17)13(2,3)12-14-10-7-5-4-6-9(10)11(16)15-12/h4-8,17H,1-3H3,(H,14,15,16).
What are the key properties of 2-(2-methyl-3-sulfanylbutan-2-yl)-3H-quinazolin-4-one?
2-(2-methyl-3-sulfanylbutan-2-yl)-3H-quinazolin-4-one has a molecular weight of 248.35 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-sulfanylbutan-2-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 137277379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).