2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide

C15H12BrN3O4S — CID 2897203

IUPAC2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C15H12BrN3O4S/c1-23-13-8-9(19(21)22)6-7-12(13)17-15(24)18-14(20)10-4-2-3-5-11(10)16/h2-8H,1H3,(H2,17,18,20,24)
InChIKeyPFUPTYKYABTTHY-UHFFFAOYSA-N
MW410.25 g/mol
LogP3.49
Rot. Bonds4

About 2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide

2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide (PubChem CID 2897203) has the molecular formula C15H12BrN3O4S and a molecular weight of 410.25 g/mol. Its IUPAC name is 2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
PubChem CID2897203
Molecular FormulaC15H12BrN3O4S
Molecular Weight410.25 g/mol
Exact Mass408.97
IUPAC Name2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C15H12BrN3O4S/c1-23-13-8-9(19(21)22)6-7-12(13)17-15(24)18-14(20)10-4-2-3-5-11(10)16/h2-8H,1H3,(H2,17,18,20,24)
InChIKeyPFUPTYKYABTTHY-UHFFFAOYSA-N
XLogP3.49
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2898800
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 54782109
2-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896491
N-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 22779174
2-bromo-N-(2-methoxyphenyl)-5-nitrobenzamide
CID 1371919
2-fluoro-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2885825
2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948421
1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 17300978
2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
4-bromo-N-(2-methoxy-4-nitrophenyl)benzamide
CID 5234028
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide
CID 22775551
4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2899922

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide (CID 2897203) is 2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide is COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is PFUPTYKYABTTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O4S/c1-23-13-8-9(19(21)22)6-7-12(13)17-15(24)18-14(20)10-4-2-3-5-11(10)16/h2-8H,1H3,(H2,17,18,20,24).
What are the key properties of 2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide?
2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 410.25 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2897203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).