N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide

C16H15N3O4S — CID 3836367

IUPACN-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(O)c1
InChIInChI=1S/C16H15N3O4S/c1-9-3-6-12(14(20)7-9)17-16(24)18-15(21)11-5-4-10(2)13(8-11)19(22)23/h3-8,20H,1-2H3,(H2,17,18,21,24)
InChIKeyJSOAXRGPXRRGIL-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.04
Rot. Bonds3

About N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide

N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide (PubChem CID 3836367) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
PubChem CID3836367
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC NameN-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(O)c1
InChIInChI=1S/C16H15N3O4S/c1-9-3-6-12(14(20)7-9)17-16(24)18-15(21)11-5-4-10(2)13(8-11)19(22)23/h3-8,20H,1-2H3,(H2,17,18,21,24)
InChIKeyJSOAXRGPXRRGIL-UHFFFAOYSA-N
XLogP3.04
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 22775384
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 17104856
4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 2198865
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 884861
N-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 141486904
N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 883147
4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2893548
N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337984
N-(2,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 711333
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 885130
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide
CID 884998

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide (CID 3836367) is N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide is Cc1ccc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(O)c1.
What is the InChIKey of N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
The InChIKey is JSOAXRGPXRRGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-9-3-6-12(14(20)7-9)17-16(24)18-15(21)11-5-4-10(2)13(8-11)19(22)23/h3-8,20H,1-2H3,(H2,17,18,21,24).
What are the key properties of N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide has a molecular weight of 345.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 3836367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).