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

C18H17ClN2OS — CID 140553480

IUPAC7-tert-butyl-6-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(C)(C)c1cc2[nH]c(=S)[nH]c(=O)c2cc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2OS/c1-18(2,3)14-9-15-13(16(22)21-17(23)20-15)8-12(14)10-4-6-11(19)7-5-10/h4-9H,1-3H3,(H2,20,21,22,23)
InChIKeyXDJXLDOYPDYLCT-UHFFFAOYSA-N
MW344.87 g/mol
LogP5.20
Rot. Bonds1

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

7-tert-butyl-6-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 140553480) has the molecular formula C18H17ClN2OS and a molecular weight of 344.87 g/mol. Its IUPAC name is 7-tert-butyl-6-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-tert-butyl-6-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID140553480
Molecular FormulaC18H17ClN2OS
Molecular Weight344.87 g/mol
Exact Mass344.08
IUPAC Name7-tert-butyl-6-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(C)(C)c1cc2[nH]c(=S)[nH]c(=O)c2cc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2OS/c1-18(2,3)14-9-15-13(16(22)21-17(23)20-15)8-12(14)10-4-6-11(19)7-5-10/h4-9H,1-3H3,(H2,20,21,22,23)
InChIKeyXDJXLDOYPDYLCT-UHFFFAOYSA-N
XLogP5.20
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.87
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-6-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-tert-butyl-6-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 140553480) is 7-tert-butyl-6-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-tert-butyl-6-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-tert-butyl-6-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one is CC(C)(C)c1cc2[nH]c(=S)[nH]c(=O)c2cc1-c1ccc(Cl)cc1.
What is the InChIKey of 7-tert-butyl-6-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is XDJXLDOYPDYLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2OS/c1-18(2,3)14-9-15-13(16(22)21-17(23)20-15)8-12(14)10-4-6-11(19)7-5-10/h4-9H,1-3H3,(H2,20,21,22,23).
What are the key properties of 7-tert-butyl-6-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one?
7-tert-butyl-6-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 344.87 g/mol, XLogP of 5.20, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-6-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 140553480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).