N-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide

C18H12BrN3O3S — CID 22779174

IUPACN-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Br)c1cccc2ccccc12
InChIInChI=1S/C18H12BrN3O3S/c19-15-10-12(22(24)25)8-9-16(15)20-18(26)21-17(23)14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H2,20,21,23,26)
InChIKeyHOOPORSNSDJMTG-UHFFFAOYSA-N
MW430.28 g/mol
LogP4.64
Rot. Bonds3

About N-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide

N-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide (PubChem CID 22779174) has the molecular formula C18H12BrN3O3S and a molecular weight of 430.28 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
PubChem CID22779174
Molecular FormulaC18H12BrN3O3S
Molecular Weight430.28 g/mol
Exact Mass428.98
IUPAC NameN-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Br)c1cccc2ccccc12
InChIInChI=1S/C18H12BrN3O3S/c19-15-10-12(22(24)25)8-9-16(15)20-18(26)21-17(23)14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H2,20,21,23,26)
InChIKeyHOOPORSNSDJMTG-UHFFFAOYSA-N
XLogP4.64
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.28
LogP ≤ 54.64
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-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 2901479
(E)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6235002
2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2897203
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide
CID 22775551
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-4-fluorobenzamide
CID 4945834
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 4945760
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 4945787
2-bromo-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 4577510
N-[(naphthalene-1-carbonylamino)carbamothioyl]-4-nitrobenzamide
CID 3138344
2-(naphthalene-1-carbonylamino)-4-nitrobenzoate
CID 6961900
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide
CID 4925398
N-[(2-bromophenyl)carbamothioyl]-2-nitrobenzamide
CID 2207930

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide (CID 22779174) is N-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide is O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Br)c1cccc2ccccc12.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is HOOPORSNSDJMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O3S/c19-15-10-12(22(24)25)8-9-16(15)20-18(26)21-17(23)14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H2,20,21,23,26).
What are the key properties of N-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide?
N-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 430.28 g/mol, XLogP of 4.64, 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]naphthalene-1-carboxamide is sourced from PubChem (CID 22779174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).