N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide

C16H14ClN3O3S — CID 5197622

IUPACN-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)c1
InChIInChI=1S/C16H14ClN3O3S/c1-9-3-5-12(10(2)7-9)15(21)19-16(24)18-14-6-4-11(20(22)23)8-13(14)17/h3-8H,1-2H3,(H2,18,19,21,24)
InChIKeyOMZQKNGMGZWEPY-UHFFFAOYSA-N
MW363.83 g/mol
LogP3.99
Rot. Bonds3

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

N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide (PubChem CID 5197622) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
PubChem CID5197622
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC NameN-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)c1
InChIInChI=1S/C16H14ClN3O3S/c1-9-3-5-12(10(2)7-9)15(21)19-16(24)18-14-6-4-11(20(22)23)8-13(14)17/h3-8H,1-2H3,(H2,18,19,21,24)
InChIKeyOMZQKNGMGZWEPY-UHFFFAOYSA-N
XLogP3.99
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 53.99
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-chloro-5-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 3269820
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 2897777
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 2949905
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide
CID 4925398
2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 960977
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
2,4-dimethyl-N-[(4-nitroanilino)carbamothioyl]benzamide
CID 4991494
4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190135
N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 1395879
3-chloro-N-[(2-chloro-4-nitrophenyl)carbamothioyl]benzamide
CID 2897520
2-bromo-N-(2-chloro-4-nitrophenyl)-5-methylbenzamide
CID 81003282
2-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190152

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide?
The IUPAC name of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide (CID 5197622) is N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)c1.
What is the InChIKey of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide?
The InChIKey is OMZQKNGMGZWEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c1-9-3-5-12(10(2)7-9)15(21)19-16(24)18-14-6-4-11(20(22)23)8-13(14)17/h3-8H,1-2H3,(H2,18,19,21,24).
What are the key properties of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide?
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide has a molecular weight of 363.83 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 5197622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).