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

C14H10BrN3O3S — CID 2893880

IUPAC4-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C14H10BrN3O3S/c15-10-7-5-9(6-8-10)13(19)17-14(22)16-11-3-1-2-4-12(11)18(20)21/h1-8H,(H2,16,17,19,22)
InChIKeyQLGNGEOSBGXLCU-UHFFFAOYSA-N
MW380.22 g/mol
LogP3.48
Rot. Bonds3

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

4-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide (PubChem CID 2893880) has the molecular formula C14H10BrN3O3S and a molecular weight of 380.22 g/mol. Its IUPAC name is 4-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide
PubChem CID2893880
Molecular FormulaC14H10BrN3O3S
Molecular Weight380.22 g/mol
Exact Mass378.96
IUPAC Name4-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C14H10BrN3O3S/c15-10-7-5-9(6-8-10)13(19)17-14(22)16-11-3-1-2-4-12(11)18(20)21/h1-8H,(H2,16,17,19,22)
InChIKeyQLGNGEOSBGXLCU-UHFFFAOYSA-N
XLogP3.48
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 53.48
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

4-bromo-N-(2-nitrophenyl)benzamide
CID 139086571
2-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896491
N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3912695
3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896473
N-[(2-bromophenyl)carbamothioyl]-2-nitrobenzamide
CID 2207930
4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3385860
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
N-[(2-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 932726
2,4-dibromo-N-(2-nitrophenyl)benzamide
CID 107951959
4-iodo-N-(2-nitrophenyl)benzamide
CID 2889506
N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2940908
2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4507533

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide (CID 2893880) is 4-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is QLGNGEOSBGXLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O3S/c15-10-7-5-9(6-8-10)13(19)17-14(22)16-11-3-1-2-4-12(11)18(20)21/h1-8H,(H2,16,17,19,22).
What are the key properties of 4-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide?
4-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 380.22 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2893880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).