2-chloro-N-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioyl]benzamide

C22H15ClN4O2S — CID 1213092

IUPAC2-chloro-N-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccccc1Cl
InChIInChI=1S/C22H15ClN4O2S/c23-17-12-6-4-10-15(17)20(28)25-22(30)26-27-19(14-8-2-1-3-9-14)24-18-13-7-5-11-16(18)21(27)29/h1-13H,(H2,25,26,28,30)
InChIKeyWYQGSKHGRAGIQI-UHFFFAOYSA-N
MW434.91 g/mol
LogP3.98
Rot. Bonds3

About 2-chloro-N-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioyl]benzamide

2-chloro-N-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioyl]benzamide (PubChem CID 1213092) has the molecular formula C22H15ClN4O2S and a molecular weight of 434.91 g/mol. Its IUPAC name is 2-chloro-N-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioyl]benzamide
PubChem CID1213092
Molecular FormulaC22H15ClN4O2S
Molecular Weight434.91 g/mol
Exact Mass434.06
IUPAC Name2-chloro-N-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccccc1Cl
InChIInChI=1S/C22H15ClN4O2S/c23-17-12-6-4-10-15(17)20(28)25-22(30)26-27-19(14-8-2-1-3-9-14)24-18-13-7-5-11-16(18)21(27)29/h1-13H,(H2,25,26,28,30)
InChIKeyWYQGSKHGRAGIQI-UHFFFAOYSA-N
XLogP3.98
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-chloro-N-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioyl]benzamide (CID 1213092) is 2-chloro-N-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioyl]benzamide is O=C(NC(=S)Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioyl]benzamide?
The InChIKey is WYQGSKHGRAGIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O2S/c23-17-12-6-4-10-15(17)20(28)25-22(30)26-27-19(14-8-2-1-3-9-14)24-18-13-7-5-11-16(18)21(27)29/h1-13H,(H2,25,26,28,30).
What are the key properties of 2-chloro-N-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioyl]benzamide?
2-chloro-N-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioyl]benzamide has a molecular weight of 434.91 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioyl]benzamide is sourced from PubChem (CID 1213092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).