3-bromo-4-ethoxy-N-[(4-nitroanilino)carbamothioyl]benzamide

C16H15BrN4O4S — CID 3952129

IUPAC3-bromo-4-ethoxy-N-[(4-nitroanilino)carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)NNc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C16H15BrN4O4S/c1-2-25-14-8-3-10(9-13(14)17)15(22)18-16(26)20-19-11-4-6-12(7-5-11)21(23)24/h3-9,19H,2H2,1H3,(H2,18,20,22,26)
InChIKeyKTVJVUNEZDLFRJ-UHFFFAOYSA-N
MW439.29 g/mol
LogP3.39
Rot. Bonds6

About 3-bromo-4-ethoxy-N-[(4-nitroanilino)carbamothioyl]benzamide

3-bromo-4-ethoxy-N-[(4-nitroanilino)carbamothioyl]benzamide (PubChem CID 3952129) has the molecular formula C16H15BrN4O4S and a molecular weight of 439.29 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-[(4-nitroanilino)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-[(4-nitroanilino)carbamothioyl]benzamide
PubChem CID3952129
Molecular FormulaC16H15BrN4O4S
Molecular Weight439.29 g/mol
Exact Mass438.00
IUPAC Name3-bromo-4-ethoxy-N-[(4-nitroanilino)carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)NNc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C16H15BrN4O4S/c1-2-25-14-8-3-10(9-13(14)17)15(22)18-16(26)20-19-11-4-6-12(7-5-11)21(23)24/h3-9,19H,2H2,1H3,(H2,18,20,22,26)
InChIKeyKTVJVUNEZDLFRJ-UHFFFAOYSA-N
XLogP3.39
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-4-ethoxy-N-[(4-nitroanilino)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-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4956217
3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide
CID 17074083
N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1336982
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
CID 4922520
3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 2899794
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 1339345
3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide
CID 4956014
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4511323
3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097847
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 17074012
3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17352165

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-[(4-nitroanilino)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-[(4-nitroanilino)carbamothioyl]benzamide (CID 3952129) is 3-bromo-4-ethoxy-N-[(4-nitroanilino)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-[(4-nitroanilino)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-[(4-nitroanilino)carbamothioyl]benzamide is CCOc1ccc(C(=O)NC(=S)NNc2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of 3-bromo-4-ethoxy-N-[(4-nitroanilino)carbamothioyl]benzamide?
The InChIKey is KTVJVUNEZDLFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O4S/c1-2-25-14-8-3-10(9-13(14)17)15(22)18-16(26)20-19-11-4-6-12(7-5-11)21(23)24/h3-9,19H,2H2,1H3,(H2,18,20,22,26).
What are the key properties of 3-bromo-4-ethoxy-N-[(4-nitroanilino)carbamothioyl]benzamide?
3-bromo-4-ethoxy-N-[(4-nitroanilino)carbamothioyl]benzamide has a molecular weight of 439.29 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-[(4-nitroanilino)carbamothioyl]benzamide is sourced from PubChem (CID 3952129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).