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

C16H14ClN3O3S — CID 2949905

IUPACN-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H14ClN3O3S/c1-9-3-5-12(10(2)7-9)15(21)19-16(24)18-13-6-4-11(17)8-14(13)20(22)23/h3-8H,1-2H3,(H2,18,19,21,24)
InChIKeyWAWCFCMTJQUWTD-UHFFFAOYSA-N
MW363.83 g/mol
LogP3.99
Rot. Bonds3

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

N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide (PubChem CID 2949905) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
PubChem CID2949905
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC NameN-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H14ClN3O3S/c1-9-3-5-12(10(2)7-9)15(21)19-16(24)18-13-6-4-11(17)8-14(13)20(22)23/h3-8H,1-2H3,(H2,18,19,21,24)
InChIKeyWAWCFCMTJQUWTD-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

4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2893548
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 5197622
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 3269820
2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948421
5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 3348491
methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate
CID 163863319
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
N-(4-chloro-2-nitrophenyl)-5-methyl-2-nitrobenzamide
CID 134120931
3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948464
N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1344873
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4948422
N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 1395879

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide (CID 2949905) is N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide?
The InChIKey is WAWCFCMTJQUWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c1-9-3-5-12(10(2)7-9)15(21)19-16(24)18-13-6-4-11(17)8-14(13)20(22)23/h3-8H,1-2H3,(H2,18,19,21,24).
What are the key properties of N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide?
N-[(4-chloro-2-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-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 2949905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).