4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide

C15H11Cl2N3O3S — CID 5153818

IUPAC4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide
SMILESCc1c(Cl)cccc1NC(=S)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11Cl2N3O3S/c1-8-10(16)3-2-4-12(8)18-15(24)19-14(21)9-5-6-11(17)13(7-9)20(22)23/h2-7H,1H3,(H2,18,19,21,24)
InChIKeyXSHXRJFTIFPNDH-UHFFFAOYSA-N
MW384.24 g/mol
LogP4.34
Rot. Bonds3

About 4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide

4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide (PubChem CID 5153818) has the molecular formula C15H11Cl2N3O3S and a molecular weight of 384.24 g/mol. Its IUPAC name is 4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide
PubChem CID5153818
Molecular FormulaC15H11Cl2N3O3S
Molecular Weight384.24 g/mol
Exact Mass382.99
IUPAC Name4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide
SMILESCc1c(Cl)cccc1NC(=S)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11Cl2N3O3S/c1-8-10(16)3-2-4-12(8)18-15(24)19-14(21)9-5-6-11(17)13(7-9)20(22)23/h2-7H,1H3,(H2,18,19,21,24)
InChIKeyXSHXRJFTIFPNDH-UHFFFAOYSA-N
XLogP4.34
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide 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

N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1339515
N-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918712
N-[(4-acetamidophenyl)carbamothioyl]-4-chloro-3-nitrobenzamide
CID 5153706
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 22775384
4-chloro-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide
CID 4922985
N-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 141486904
3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 17099522
4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3385860
3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3261815
4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506643
3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948464
2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 17103439

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide (CID 5153818) is 4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide is Cc1c(Cl)cccc1NC(=S)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide?
The InChIKey is XSHXRJFTIFPNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O3S/c1-8-10(16)3-2-4-12(8)18-15(24)19-14(21)9-5-6-11(17)13(7-9)20(22)23/h2-7H,1H3,(H2,18,19,21,24).
What are the key properties of 4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide?
4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide has a molecular weight of 384.24 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 5153818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).