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

C16H10Cl2N2O2S — CID 4771734

IUPAC6,8-dichloro-3-(4-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1ccc(C(=O)n2c(=S)[nH]c3c(Cl)cc(Cl)cc3c2=O)cc1
InChIInChI=1S/C16H10Cl2N2O2S/c1-8-2-4-9(5-3-8)14(21)20-15(22)11-6-10(17)7-12(18)13(11)19-16(20)23/h2-7H,1H3,(H,19,23)
InChIKeySHIOITSZMADUCG-UHFFFAOYSA-N
MW365.24 g/mol
LogP4.36
Rot. Bonds1

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

6,8-dichloro-3-(4-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4771734) has the molecular formula C16H10Cl2N2O2S and a molecular weight of 365.24 g/mol. Its IUPAC name is 6,8-dichloro-3-(4-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6,8-dichloro-3-(4-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4771734
Molecular FormulaC16H10Cl2N2O2S
Molecular Weight365.24 g/mol
Exact Mass363.98
IUPAC Name6,8-dichloro-3-(4-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1ccc(C(=O)n2c(=S)[nH]c3c(Cl)cc(Cl)cc3c2=O)cc1
InChIInChI=1S/C16H10Cl2N2O2S/c1-8-2-4-9(5-3-8)14(21)20-15(22)11-6-10(17)7-12(18)13(11)19-16(20)23/h2-7H,1H3,(H,19,23)
InChIKeySHIOITSZMADUCG-UHFFFAOYSA-N
XLogP4.36
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.24
LogP ≤ 54.36
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-(2,4-Dichlorophenyl)-6-fluoroquinazoline-2,4(1H,3H)-dione
CID 4021277
3-(2,4-Dichlorophenyl)-6-fluoro-1-methylquinazoline-2,4-dione
CID 139596634
3-(4-Chlorophenyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone
CID 711618
6-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one;hydrochloride
CID 56956282
6-chloro-3-[3-(diethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3243458
N-(3-Chlorophenyl)-3-(4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-3-YL)propanamide
CID 3532333
3-(2,4-dichlorophenyl)-1H-quinazoline-2,4-dione
CID 4085011
6-chloro-3-[2-(dimethylamino)ethyl]-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 4458964
6-chloro-3-[2-(diethylamino)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3241011
8-chloro-3-(2,6-difluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 56968371
6,8-Dichloroquinazoline-2,4(1h,3h)-dione
CID 225469
3-(3-Chloro-phenyl)-2-mercapto-3h-quinazolin-4-one
CID 703992

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3-(4-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6,8-dichloro-3-(4-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 4771734) is 6,8-dichloro-3-(4-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6,8-dichloro-3-(4-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6,8-dichloro-3-(4-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one is Cc1ccc(C(=O)n2c(=S)[nH]c3c(Cl)cc(Cl)cc3c2=O)cc1.
What is the InChIKey of 6,8-dichloro-3-(4-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is SHIOITSZMADUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O2S/c1-8-2-4-9(5-3-8)14(21)20-15(22)11-6-10(17)7-12(18)13(11)19-16(20)23/h2-7H,1H3,(H,19,23).
What are the key properties of 6,8-dichloro-3-(4-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
6,8-dichloro-3-(4-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 365.24 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-(4-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4771734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).