4-[(4-bromophenyl)carbamothioylamino]-N-(4-oxo-2-phenylquinazolin-3-yl)benzamide

C28H20BrN5O2S — CID 10437995

IUPAC4-[(4-bromophenyl)carbamothioylamino]-N-(4-oxo-2-phenylquinazolin-3-yl)benzamide
SMILESO=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc(NC(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C28H20BrN5O2S/c29-20-12-16-22(17-13-20)31-28(37)30-21-14-10-19(11-15-21)26(35)33-34-25(18-6-2-1-3-7-18)32-24-9-5-4-8-23(24)27(34)36/h1-17H,(H,33,35)(H2,30,31,37)
InChIKeyCCTKXJYGVDXTDP-UHFFFAOYSA-N
MW570.47 g/mol
LogP6.02
Rot. Bonds5

About 4-[(4-bromophenyl)carbamothioylamino]-N-(4-oxo-2-phenylquinazolin-3-yl)benzamide

4-[(4-bromophenyl)carbamothioylamino]-N-(4-oxo-2-phenylquinazolin-3-yl)benzamide (PubChem CID 10437995) has the molecular formula C28H20BrN5O2S and a molecular weight of 570.47 g/mol. Its IUPAC name is 4-[(4-bromophenyl)carbamothioylamino]-N-(4-oxo-2-phenylquinazolin-3-yl)benzamide.

Molecular Properties

Compound Name4-[(4-bromophenyl)carbamothioylamino]-N-(4-oxo-2-phenylquinazolin-3-yl)benzamide
PubChem CID10437995
Molecular FormulaC28H20BrN5O2S
Molecular Weight570.47 g/mol
Exact Mass569.05
IUPAC Name4-[(4-bromophenyl)carbamothioylamino]-N-(4-oxo-2-phenylquinazolin-3-yl)benzamide
SMILESO=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc(NC(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C28H20BrN5O2S/c29-20-12-16-22(17-13-20)31-28(37)30-21-14-10-19(11-15-21)26(35)33-34-25(18-6-2-1-3-7-18)32-24-9-5-4-8-23(24)27(34)36/h1-17H,(H,33,35)(H2,30,31,37)
InChIKeyCCTKXJYGVDXTDP-UHFFFAOYSA-N
XLogP6.02
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.47
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl]benzamide
CID 23968802
N-[2-(4-fluorophenyl)-4-oxoquinazolin-3-yl]benzamide
CID 23932693
N-[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]-2-methylbenzamide
CID 23877246
N-[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]benzamide
CID 170732468
N-[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]-2-phenylacetamide
CID 23995928
4-methoxy-N-(4-oxo-2-pyridin-4-ylquinazolin-3-yl)benzamide
CID 23797785
N-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 807598
2-chloro-N-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioyl]benzamide
CID 1213092
N-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]-4-ethylbenzamide
CID 23740001
4-(diethylamino)-N-[2-(4-fluorophenyl)-4-oxoquinazolin-3-yl]benzamide
CID 23766664
3-chloro-N-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]benzamide
CID 23909571
2-chloro-N-(4-oxo-2-phenylquinazolin-3-yl)acetamide
CID 24750157

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)carbamothioylamino]-N-(4-oxo-2-phenylquinazolin-3-yl)benzamide?
The IUPAC name of 4-[(4-bromophenyl)carbamothioylamino]-N-(4-oxo-2-phenylquinazolin-3-yl)benzamide (CID 10437995) is 4-[(4-bromophenyl)carbamothioylamino]-N-(4-oxo-2-phenylquinazolin-3-yl)benzamide.
What is the SMILES notation for 4-[(4-bromophenyl)carbamothioylamino]-N-(4-oxo-2-phenylquinazolin-3-yl)benzamide?
The canonical SMILES for 4-[(4-bromophenyl)carbamothioylamino]-N-(4-oxo-2-phenylquinazolin-3-yl)benzamide is O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc(NC(=S)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[(4-bromophenyl)carbamothioylamino]-N-(4-oxo-2-phenylquinazolin-3-yl)benzamide?
The InChIKey is CCTKXJYGVDXTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrN5O2S/c29-20-12-16-22(17-13-20)31-28(37)30-21-14-10-19(11-15-21)26(35)33-34-25(18-6-2-1-3-7-18)32-24-9-5-4-8-23(24)27(34)36/h1-17H,(H,33,35)(H2,30,31,37).
What are the key properties of 4-[(4-bromophenyl)carbamothioylamino]-N-(4-oxo-2-phenylquinazolin-3-yl)benzamide?
4-[(4-bromophenyl)carbamothioylamino]-N-(4-oxo-2-phenylquinazolin-3-yl)benzamide has a molecular weight of 570.47 g/mol, XLogP of 6.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)carbamothioylamino]-N-(4-oxo-2-phenylquinazolin-3-yl)benzamide is sourced from PubChem (CID 10437995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).