6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one

C15H11ClN2OS — CID 59487927

IUPAC6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1cc2[nH]c(=S)[nH]c(=O)c2cc1-c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClN2OS/c1-8-6-13-12(14(19)18-15(20)17-13)7-11(8)9-2-4-10(16)5-3-9/h2-7H,1H3,(H2,17,18,19,20)
InChIKeyBPLMURWVOWEATM-UHFFFAOYSA-N
MW302.79 g/mol
LogP4.21
Rot. Bonds1

About 6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one

6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 59487927) has the molecular formula C15H11ClN2OS and a molecular weight of 302.79 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID59487927
Molecular FormulaC15H11ClN2OS
Molecular Weight302.79 g/mol
Exact Mass302.03
IUPAC Name6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1cc2[nH]c(=S)[nH]c(=O)c2cc1-c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClN2OS/c1-8-6-13-12(14(19)18-15(20)17-13)7-11(8)9-2-4-10(16)5-3-9/h2-7H,1H3,(H2,17,18,19,20)
InChIKeyBPLMURWVOWEATM-UHFFFAOYSA-N
XLogP4.21
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Chlorophenyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone
CID 711618
2-Amino-6-(4-chlorophenyl)-7-isopropyl-3h-quinazolin-4-one
CID 136094800
N-[2-(4-chlorophenyl)ethyl]-3-(4-oxo-2-thioxo-1,4-dihydroquinazolin-3(2H)-yl)propanamide
CID 4411958
3-[(4-chlorophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 5075935
7-(4-chlorophenyl)-3-hydroxy-1H-quinazoline-2,4-dione
CID 134815745
3-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 2732854
3-(4-chlorobenzyl)-N-(3-(benzyl(methyl)amino)propyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 4124736
3-(4-chlorobenzyl)-N-(2-(dimethylamino)ethyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 4597377
N-(5-Chloro-2-methylphenyl)-7-methyl-5-oxo-1-sulfanylidene-1H,4H,5H-[1,3]thiazolo[3,4-A]quinazoline-3-carboxamide
CID 50761816
3-(3-Chloro-phenyl)-2-mercapto-3h-quinazolin-4-one
CID 703992
6-Methyl-3-phenyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 4412675
2-(4-chlorophenyl)-2-methyl-2,3-dihydroquinazolin-4(1H)-one
CID 54778354

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one (CID 59487927) is 6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one is Cc1cc2[nH]c(=S)[nH]c(=O)c2cc1-c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is BPLMURWVOWEATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2OS/c1-8-6-13-12(14(19)18-15(20)17-13)7-11(8)9-2-4-10(16)5-3-9/h2-7H,1H3,(H2,17,18,19,20).
What are the key properties of 6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one?
6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 302.79 g/mol, XLogP of 4.21, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 59487927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).