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

C14H9BrClN3O3S — CID 4948421

IUPAC2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C14H9BrClN3O3S/c15-10-4-2-1-3-9(10)13(20)18-14(23)17-11-6-5-8(16)7-12(11)19(21)22/h1-7H,(H2,17,18,20,23)
InChIKeyRFVGHYMWOJDGMQ-UHFFFAOYSA-N
MW414.67 g/mol
LogP4.14
Rot. Bonds3

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

2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide (PubChem CID 4948421) has the molecular formula C14H9BrClN3O3S and a molecular weight of 414.67 g/mol. Its IUPAC name is 2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
PubChem CID4948421
Molecular FormulaC14H9BrClN3O3S
Molecular Weight414.67 g/mol
Exact Mass412.92
IUPAC Name2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C14H9BrClN3O3S/c15-10-4-2-1-3-9(10)13(20)18-14(23)17-11-6-5-8(16)7-12(11)19(21)22/h1-7H,(H2,17,18,20,23)
InChIKeyRFVGHYMWOJDGMQ-UHFFFAOYSA-N
XLogP4.14
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.67
LogP ≤ 54.14
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-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896491
5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 3348491
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948464
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 2949905
N-[(2-bromophenyl)carbamothioyl]-2-nitrobenzamide
CID 2207930
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628518
N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1344873
2-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
CID 2883234
methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate
CID 163863319
2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2897203
2-bromo-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 2278796

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide (CID 4948421) is 2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is RFVGHYMWOJDGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3O3S/c15-10-4-2-1-3-9(10)13(20)18-14(23)17-11-6-5-8(16)7-12(11)19(21)22/h1-7H,(H2,17,18,20,23).
What are the key properties of 2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide?
2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 414.67 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4948421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).