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

C15H12ClN3O3S — CID 2893548

IUPAC4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClN3O3S/c1-9-2-7-12(13(8-9)19(21)22)17-15(23)18-14(20)10-3-5-11(16)6-4-10/h2-8H,1H3,(H2,17,18,20,23)
InChIKeyAECGINLTTUIKSQ-UHFFFAOYSA-N
MW349.80 g/mol
LogP3.68
Rot. Bonds3

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

4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide (PubChem CID 2893548) has the molecular formula C15H12ClN3O3S and a molecular weight of 349.80 g/mol. Its IUPAC name is 4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
PubChem CID2893548
Molecular FormulaC15H12ClN3O3S
Molecular Weight349.80 g/mol
Exact Mass349.03
IUPAC Name4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClN3O3S/c1-9-2-7-12(13(8-9)19(21)22)17-15(23)18-14(20)10-3-5-11(16)6-4-10/h2-8H,1H3,(H2,17,18,20,23)
InChIKeyAECGINLTTUIKSQ-UHFFFAOYSA-N
XLogP3.68
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 53.68
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-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 2949905
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
CID 4016108
4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 875189
3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948464
N-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 141486904
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 2897777
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 3836367
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4934201
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate
CID 163863319
3-iodo-N-[(4-iodo-2-nitrophenyl)carbamothioyl]-5-methylbenzamide
CID 121459639

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide (CID 2893548) is 4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide is Cc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is AECGINLTTUIKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3S/c1-9-2-7-12(13(8-9)19(21)22)17-15(23)18-14(20)10-3-5-11(16)6-4-10/h2-8H,1H3,(H2,17,18,20,23).
What are the key properties of 4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide?
4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 349.80 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2893548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).