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

C15H12BrN3O4S — CID 54791565

IUPAC3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12BrN3O4S/c1-23-11-5-6-12(13(8-11)19(21)22)17-15(24)18-14(20)9-3-2-4-10(16)7-9/h2-8H,1H3,(H2,17,18,20,24)
InChIKeyFFANSVSPDQCUQV-UHFFFAOYSA-N
MW410.25 g/mol
LogP3.49
Rot. Bonds4

About 3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide

3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide (PubChem CID 54791565) has the molecular formula C15H12BrN3O4S and a molecular weight of 410.25 g/mol. Its IUPAC name is 3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
PubChem CID54791565
Molecular FormulaC15H12BrN3O4S
Molecular Weight410.25 g/mol
Exact Mass408.97
IUPAC Name3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12BrN3O4S/c1-23-11-5-6-12(13(8-11)19(21)22)17-15(24)18-14(20)9-3-2-4-10(16)7-9/h2-8H,1H3,(H2,17,18,20,24)
InChIKeyFFANSVSPDQCUQV-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 3-bromo-N-[(4-methoxy-2-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

3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 2927063
3-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 1018544
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide
CID 4939789
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 2978529
5-bromo-2-ethoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 17353287
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide
CID 22775551
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 55419429
4-bromo-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2828426
(2R)-2-(3-bromophenoxy)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 7090808
3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948464
3-bromo-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1018499
N-(4-methoxy-2-nitrophenyl)-3-methylsulfanylbenzamide
CID 7565243

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide (CID 54791565) is 3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide is COc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is FFANSVSPDQCUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O4S/c1-23-11-5-6-12(13(8-11)19(21)22)17-15(24)18-14(20)9-3-2-4-10(16)7-9/h2-8H,1H3,(H2,17,18,20,24).
What are the key properties of 3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide?
3-bromo-N-[(4-methoxy-2-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 3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 54791565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).