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

C16H16N2O3S2 — CID 89089793

IUPAC2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H16N2O3S2/c1-11-5-3-4-6-14(11)15(19)18-16(22)17-12-7-9-13(10-8-12)23(2,20)21/h3-10H,1-2H3,(H2,17,18,19,22)
InChIKeyOMBVMNNKOWIRMP-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.53
Rot. Bonds3

About 2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide

2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide (PubChem CID 89089793) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
PubChem CID89089793
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H16N2O3S2/c1-11-5-3-4-6-14(11)15(19)18-16(22)17-12-7-9-13(10-8-12)23(2,20)21/h3-10H,1-2H3,(H2,17,18,19,22)
InChIKeyOMBVMNNKOWIRMP-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

2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089790
N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-methylbenzamide
CID 17160307
N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 961064
3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089600
2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1139481
N-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 17251764
N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 54791811
4-[(2-phenylbenzoyl)carbamothioylamino]benzenesulfonic acid
CID 171390812
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide
CID 4629267
N-[4-[(2-ethoxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251773
2-hydroxy-3-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 29268979
dimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 4941786

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide (CID 89089793) is 2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide is Cc1ccccc1C(=O)NC(=S)Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide?
The InChIKey is OMBVMNNKOWIRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-11-5-3-4-6-14(11)15(19)18-16(22)17-12-7-9-13(10-8-12)23(2,20)21/h3-10H,1-2H3,(H2,17,18,19,22).
What are the key properties of 2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide?
2-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 2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 89089793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).