3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one

C13H14N2O2S — CID 4771184

IUPAC3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(C)(C)C(=O)n1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C13H14N2O2S/c1-13(2,3)11(17)15-10(16)8-6-4-5-7-9(8)14-12(15)18/h4-7H,1-3H3,(H,14,18)
InChIKeyXRQRFIAHIRTIQF-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.75
Rot. Bonds

About 3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4771184) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4771184
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(C)(C)C(=O)n1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C13H14N2O2S/c1-13(2,3)11(17)15-10(16)8-6-4-5-7-9(8)14-12(15)18/h4-7H,1-3H3,(H,14,18)
InChIKeyXRQRFIAHIRTIQF-UHFFFAOYSA-N
XLogP2.75
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzoyl-2-sulfanylidene-1H-quinazolin-4-one
CID 4771217
6,8-dichloro-3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4771645
3-[5-(4-bromophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4771308
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
N-[(1R)-1-cyano-2,2-dimethylpropyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 97039092
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685
4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid
CID 9031519
3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99577631
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate
CID 3441231
3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 43372394

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 4771184) is 3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one is CC(C)(C)C(=O)n1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is XRQRFIAHIRTIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-13(2,3)11(17)15-10(16)8-6-4-5-7-9(8)14-12(15)18/h4-7H,1-3H3,(H,14,18).
What are the key properties of 3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 262.33 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4771184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).