N-[(4-chloro-3-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide

C18H12ClN3O3S — CID 1342144

IUPACN-[(4-chloro-3-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccc2ccccc12
InChIInChI=1S/C18H12ClN3O3S/c19-15-9-8-12(10-16(15)22(24)25)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)
InChIKeyMHSHNBJQDWBENV-UHFFFAOYSA-N
MW385.83 g/mol
LogP4.53
Rot. Bonds3

About N-[(4-chloro-3-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide

N-[(4-chloro-3-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide (PubChem CID 1342144) has the molecular formula C18H12ClN3O3S and a molecular weight of 385.83 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
PubChem CID1342144
Molecular FormulaC18H12ClN3O3S
Molecular Weight385.83 g/mol
Exact Mass385.03
IUPAC NameN-[(4-chloro-3-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccc2ccccc12
InChIInChI=1S/C18H12ClN3O3S/c19-15-9-8-12(10-16(15)22(24)25)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)
InChIKeyMHSHNBJQDWBENV-UHFFFAOYSA-N
XLogP4.53
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 54.53
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-[(4-chloro-3-nitrophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355898
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 1342378
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide
CID 3476047
N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 882008
2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2297065
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1333473
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 4627861
N-[(3-bromophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 4197624
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5219209
N-(4-chloro-3-nitrophenyl)-8-hydroxynaphthalene-2-carboxamide
CID 575351
N-(4-chloro-3-nitrophenyl)-2-iodobenzamide
CID 3343277
N-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 2901479

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide (CID 1342144) is N-[(4-chloro-3-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide is O=C(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccc2ccccc12.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is MHSHNBJQDWBENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O3S/c19-15-9-8-12(10-16(15)22(24)25)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-[(4-chloro-3-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide?
N-[(4-chloro-3-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 385.83 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 1342144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).