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

C14H10ClN3O3S — CID 4948406

IUPACN-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H10ClN3O3S/c15-10-6-7-11(12(8-10)18(20)21)16-14(22)17-13(19)9-4-2-1-3-5-9/h1-8H,(H2,16,17,19,22)
InChIKeyPNODNFYBJMRATQ-UHFFFAOYSA-N
MW335.77 g/mol
LogP3.38
Rot. Bonds3

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

N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide (PubChem CID 4948406) has the molecular formula C14H10ClN3O3S and a molecular weight of 335.77 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
PubChem CID4948406
Molecular FormulaC14H10ClN3O3S
Molecular Weight335.77 g/mol
Exact Mass335.01
IUPAC NameN-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H10ClN3O3S/c15-10-6-7-11(12(8-10)18(20)21)16-14(22)17-13(19)9-4-2-1-3-5-9/h1-8H,(H2,16,17,19,22)
InChIKeyPNODNFYBJMRATQ-UHFFFAOYSA-N
XLogP3.38
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 53.38
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

3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948464
2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948421
4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2893548
N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2940908
methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate
CID 163863319
5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 3348491
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4934201
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 2949905
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628518
N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide
CID 21314078
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide
CID 4939789
N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3382172

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide (CID 4948406) is N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is PNODNFYBJMRATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3S/c15-10-6-7-11(12(8-10)18(20)21)16-14(22)17-13(19)9-4-2-1-3-5-9/h1-8H,(H2,16,17,19,22).
What are the key properties of N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide?
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 335.77 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4948406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).