N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide

C16H14ClN3O3S — CID 1339283

IUPACN-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C16H14ClN3O3S/c1-9-4-6-12(8-13(9)17)18-16(24)19-15(21)11-5-3-10(2)14(7-11)20(22)23/h3-8H,1-2H3,(H2,18,19,21,24)
InChIKeyVLHMLIXIZHKIBE-UHFFFAOYSA-N
MW363.83 g/mol
LogP3.99
Rot. Bonds3

About N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide

N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide (PubChem CID 1339283) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
PubChem CID1339283
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC NameN-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C16H14ClN3O3S/c1-9-4-6-12(8-13(9)17)18-16(24)19-15(21)11-5-3-10(2)14(7-11)20(22)23/h3-8H,1-2H3,(H2,18,19,21,24)
InChIKeyVLHMLIXIZHKIBE-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-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139335
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339084
N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337984
N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 883147
4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 2198865
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 22775384
N-[(4-acetamidophenyl)carbamothioyl]-4-chloro-3-nitrobenzamide
CID 5153706
N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1336942
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337935
4-methyl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 18823000
methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178527
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918711

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide (CID 1339283) is N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide is Cc1ccc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
The InChIKey is VLHMLIXIZHKIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c1-9-4-6-12(8-13(9)17)18-16(24)19-15(21)11-5-3-10(2)14(7-11)20(22)23/h3-8H,1-2H3,(H2,18,19,21,24).
What are the key properties of N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide 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-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 1339283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).