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

C14H8BrCl2N3O3S — CID 3348491

IUPAC5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(Br)ccc1Cl
InChIInChI=1S/C14H8BrCl2N3O3S/c15-7-1-3-10(17)9(5-7)13(21)19-14(24)18-11-4-2-8(16)6-12(11)20(22)23/h1-6H,(H2,18,19,21,24)
InChIKeyXUOPXLABSOOZGI-UHFFFAOYSA-N
MW449.11 g/mol
LogP4.79
Rot. Bonds3

About 5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide

5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide (PubChem CID 3348491) has the molecular formula C14H8BrCl2N3O3S and a molecular weight of 449.11 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
PubChem CID3348491
Molecular FormulaC14H8BrCl2N3O3S
Molecular Weight449.11 g/mol
Exact Mass446.88
IUPAC Name5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(Br)ccc1Cl
InChIInChI=1S/C14H8BrCl2N3O3S/c15-7-1-3-10(17)9(5-7)13(21)19-14(24)18-11-4-2-8(16)6-12(11)20(22)23/h1-6H,(H2,18,19,21,24)
InChIKeyXUOPXLABSOOZGI-UHFFFAOYSA-N
XLogP4.79
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.11
LogP ≤ 54.79
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'}

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Related Compounds

2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948421
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 2949905
3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948464
methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate
CID 163863319
5-bromo-2-chloro-N-(4-methyl-2-nitrophenyl)benzamide
CID 2886785
N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1344873
5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
CID 3888641
2-amino-N-(4-bromo-2-nitrophenyl)-4-chlorobenzamide
CID 63110574
4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide
CID 4673863
5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3494401
N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3382172

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide (CID 3348491) is 5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is XUOPXLABSOOZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrCl2N3O3S/c15-7-1-3-10(17)9(5-7)13(21)19-14(24)18-11-4-2-8(16)6-12(11)20(22)23/h1-6H,(H2,18,19,21,24).
What are the key properties of 5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide?
5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 449.11 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 3348491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).