N-[[2-(methanesulfonamido)-4-methylphenyl]carbamothioyl]benzamide

C16H17N3O3S2 — CID 134113825

IUPACN-[[2-(methanesulfonamido)-4-methylphenyl]carbamothioyl]benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccccc2)c(NS(C)(=O)=O)c1
InChIInChI=1S/C16H17N3O3S2/c1-11-8-9-13(14(10-11)19-24(2,21)22)17-16(23)18-15(20)12-6-4-3-5-7-12/h3-10,19H,1-2H3,(H2,17,18,20,23)
InChIKeyNJWKOZRTIZXJKU-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.49
Rot. Bonds4

About N-[[2-(methanesulfonamido)-4-methylphenyl]carbamothioyl]benzamide

N-[[2-(methanesulfonamido)-4-methylphenyl]carbamothioyl]benzamide (PubChem CID 134113825) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[[2-(methanesulfonamido)-4-methylphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[2-(methanesulfonamido)-4-methylphenyl]carbamothioyl]benzamide
PubChem CID134113825
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC NameN-[[2-(methanesulfonamido)-4-methylphenyl]carbamothioyl]benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccccc2)c(NS(C)(=O)=O)c1
InChIInChI=1S/C16H17N3O3S2/c1-11-8-9-13(14(10-11)19-24(2,21)22)17-16(23)18-15(20)12-6-4-3-5-7-12/h3-10,19H,1-2H3,(H2,17,18,20,23)
InChIKeyNJWKOZRTIZXJKU-UHFFFAOYSA-N
XLogP2.49
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[[2-(methanesulfonamido)-4-methylphenyl]carbamothioyl]benzamide 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

[2-(benzoylcarbamothioylamino)-4-methylphenyl]azanium
CID 142919985
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 884861
N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide
CID 881943
N-[(2,5-dimethylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952984
4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 875189
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 1338111
3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 881340
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 54781857
3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide
CID 884998
N-[(4-amino-2,3-dimethylphenyl)carbamothioyl]benzamide
CID 174769046
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide
CID 54784442
3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54791735

Frequently Asked Questions

What is the IUPAC name of N-[[2-(methanesulfonamido)-4-methylphenyl]carbamothioyl]benzamide?
The IUPAC name of N-[[2-(methanesulfonamido)-4-methylphenyl]carbamothioyl]benzamide (CID 134113825) is N-[[2-(methanesulfonamido)-4-methylphenyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[2-(methanesulfonamido)-4-methylphenyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[2-(methanesulfonamido)-4-methylphenyl]carbamothioyl]benzamide is Cc1ccc(NC(=S)NC(=O)c2ccccc2)c(NS(C)(=O)=O)c1.
What is the InChIKey of N-[[2-(methanesulfonamido)-4-methylphenyl]carbamothioyl]benzamide?
The InChIKey is NJWKOZRTIZXJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c1-11-8-9-13(14(10-11)19-24(2,21)22)17-16(23)18-15(20)12-6-4-3-5-7-12/h3-10,19H,1-2H3,(H2,17,18,20,23).
What are the key properties of N-[[2-(methanesulfonamido)-4-methylphenyl]carbamothioyl]benzamide?
N-[[2-(methanesulfonamido)-4-methylphenyl]carbamothioyl]benzamide has a molecular weight of 363.46 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(methanesulfonamido)-4-methylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 134113825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).