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

C14H9BrFN3O3S — CID 4945834

IUPACN-[(2-bromo-4-nitrophenyl)carbamothioyl]-4-fluorobenzamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Br)c1ccc(F)cc1
InChIInChI=1S/C14H9BrFN3O3S/c15-11-7-10(19(21)22)5-6-12(11)17-14(23)18-13(20)8-1-3-9(16)4-2-8/h1-7H,(H2,17,18,20,23)
InChIKeyKIUXNXLZNIEXCD-UHFFFAOYSA-N
MW398.21 g/mol
LogP3.62
Rot. Bonds3

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

N-[(2-bromo-4-nitrophenyl)carbamothioyl]-4-fluorobenzamide (PubChem CID 4945834) has the molecular formula C14H9BrFN3O3S and a molecular weight of 398.21 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)carbamothioyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)carbamothioyl]-4-fluorobenzamide
PubChem CID4945834
Molecular FormulaC14H9BrFN3O3S
Molecular Weight398.21 g/mol
Exact Mass396.95
IUPAC NameN-[(2-bromo-4-nitrophenyl)carbamothioyl]-4-fluorobenzamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Br)c1ccc(F)cc1
InChIInChI=1S/C14H9BrFN3O3S/c15-11-7-10(19(21)22)5-6-12(11)17-14(23)18-13(20)8-1-3-9(16)4-2-8/h1-7H,(H2,17,18,20,23)
InChIKeyKIUXNXLZNIEXCD-UHFFFAOYSA-N
XLogP3.62
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 53.62
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

N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide
CID 22775551
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 5153728
N-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 22779174
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 2897777
3-fluoro-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
CID 2897736
4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19629220
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide
CID 17104146
N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide
CID 11438918
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982057
4-(aminomethyl)-N-(2-bromo-4-nitrophenyl)benzamide
CID 43710479
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 4945760

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)carbamothioyl]-4-fluorobenzamide?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)carbamothioyl]-4-fluorobenzamide (CID 4945834) is N-[(2-bromo-4-nitrophenyl)carbamothioyl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)carbamothioyl]-4-fluorobenzamide?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)carbamothioyl]-4-fluorobenzamide is O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Br)c1ccc(F)cc1.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)carbamothioyl]-4-fluorobenzamide?
The InChIKey is KIUXNXLZNIEXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFN3O3S/c15-11-7-10(19(21)22)5-6-12(11)17-14(23)18-13(20)8-1-3-9(16)4-2-8/h1-7H,(H2,17,18,20,23).
What are the key properties of N-[(2-bromo-4-nitrophenyl)carbamothioyl]-4-fluorobenzamide?
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-4-fluorobenzamide has a molecular weight of 398.21 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-nitrophenyl)carbamothioyl]-4-fluorobenzamide is sourced from PubChem (CID 4945834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).