3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide

C16H16N2O3S2 — CID 89089600

IUPAC3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C16H16N2O3S2/c1-11-4-3-5-12(10-11)15(19)18-16(22)17-13-6-8-14(9-7-13)23(2,20)21/h3-10H,1-2H3,(H2,17,18,19,22)
InChIKeyWSKCQBCXLFFJOC-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.53
Rot. Bonds3

About 3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide

3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide (PubChem CID 89089600) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
PubChem CID89089600
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C16H16N2O3S2/c1-11-4-3-5-12(10-11)15(19)18-16(22)17-13-6-8-14(9-7-13)23(2,20)21/h3-10H,1-2H3,(H2,17,18,19,22)
InChIKeyWSKCQBCXLFFJOC-UHFFFAOYSA-N
XLogP2.53
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[4-[(4-methylphenyl)carbamothioylamino]phenyl]sulfonylbenzamide
CID 22921504
3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089795
2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089793
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 3556307
3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54791735
3-methyl-N-(3-methylsulfonylphenyl)benzamide
CID 17416178
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 54781857
3-methoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 882848
2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089790
N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 4628963
3-methyl-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318233
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 884861

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide (CID 89089600) is 3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide is Cc1cccc(C(=O)NC(=S)Nc2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide?
The InChIKey is WSKCQBCXLFFJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-11-4-3-5-12(10-11)15(19)18-16(22)17-13-6-8-14(9-7-13)23(2,20)21/h3-10H,1-2H3,(H2,17,18,19,22).
What are the key properties of 3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide?
3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide has a molecular weight of 348.45 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 89089600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).