6,8-dichloro-3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one

C13H12Cl2N2O2S — CID 4771645

IUPAC6,8-dichloro-3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(C)(C)C(=O)n1c(=S)[nH]c2c(Cl)cc(Cl)cc2c1=O
InChIInChI=1S/C13H12Cl2N2O2S/c1-13(2,3)11(19)17-10(18)7-4-6(14)5-8(15)9(7)16-12(17)20/h4-5H,1-3H3,(H,16,20)
InChIKeyPKOCPFDHRYSLBM-UHFFFAOYSA-N
MW331.22 g/mol
LogP4.05
Rot. Bonds

About 6,8-dichloro-3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one

6,8-dichloro-3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4771645) has the molecular formula C13H12Cl2N2O2S and a molecular weight of 331.22 g/mol. Its IUPAC name is 6,8-dichloro-3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6,8-dichloro-3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4771645
Molecular FormulaC13H12Cl2N2O2S
Molecular Weight331.22 g/mol
Exact Mass330.00
IUPAC Name6,8-dichloro-3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(C)(C)C(=O)n1c(=S)[nH]c2c(Cl)cc(Cl)cc2c1=O
InChIInChI=1S/C13H12Cl2N2O2S/c1-13(2,3)11(19)17-10(18)7-4-6(14)5-8(15)9(7)16-12(17)20/h4-5H,1-3H3,(H,16,20)
InChIKeyPKOCPFDHRYSLBM-UHFFFAOYSA-N
XLogP4.05
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 54.05
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

6,8-dichloro-3-(4-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4771734
3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4771184
6,8-dichloro-3-(4-methoxy-3-nitrobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4771779
6,8-dichloro-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 11501326
6,8-dichloro-3-[5-(2-nitrophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4771653
6-bromo-8-chloro-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114589056
1-(2,5,7-trichloro-1H-indol-3-yl)ethanol
CID 82269510
3,6,8-trichloro-2-methyl-1H-quinolin-4-one
CID 121236859
5,7-dichloro-2-methyl-1H-indole-3-carbaldehyde
CID 65335092
5,7-dichloro-3-phenyl-1H-indole-2-carboxylic acid
CID 94830117
methyl 2-(6,8-dichloro-4-oxo-1H-quinolin-2-yl)acetate
CID 39234899
1-[5,7-dichloro-2-(3,5-dichlorophenyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone
CID 23352168

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6,8-dichloro-3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 4771645) is 6,8-dichloro-3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6,8-dichloro-3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6,8-dichloro-3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one is CC(C)(C)C(=O)n1c(=S)[nH]c2c(Cl)cc(Cl)cc2c1=O.
What is the InChIKey of 6,8-dichloro-3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is PKOCPFDHRYSLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2S/c1-13(2,3)11(19)17-10(18)7-4-6(14)5-8(15)9(7)16-12(17)20/h4-5H,1-3H3,(H,16,20).
What are the key properties of 6,8-dichloro-3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one?
6,8-dichloro-3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 331.22 g/mol, XLogP of 4.05, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4771645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).