3-methyl-N-[4-[(4-methylphenyl)carbamothioylamino]phenyl]sulfonylbenzamide

C22H21N3O3S2 — CID 22921504

IUPAC3-methyl-N-[4-[(4-methylphenyl)carbamothioylamino]phenyl]sulfonylbenzamide
SMILESCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)NC(=O)c3cccc(C)c3)cc2)cc1
InChIInChI=1S/C22H21N3O3S2/c1-15-6-8-18(9-7-15)23-22(29)24-19-10-12-20(13-11-19)30(27,28)25-21(26)17-5-3-4-16(2)14-17/h3-14H,1-2H3,(H,25,26)(H2,23,24,29)
InChIKeyRJGQCSNLFCWDQK-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.23
Rot. Bonds5

About 3-methyl-N-[4-[(4-methylphenyl)carbamothioylamino]phenyl]sulfonylbenzamide

3-methyl-N-[4-[(4-methylphenyl)carbamothioylamino]phenyl]sulfonylbenzamide (PubChem CID 22921504) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-methyl-N-[4-[(4-methylphenyl)carbamothioylamino]phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name3-methyl-N-[4-[(4-methylphenyl)carbamothioylamino]phenyl]sulfonylbenzamide
PubChem CID22921504
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC Name3-methyl-N-[4-[(4-methylphenyl)carbamothioylamino]phenyl]sulfonylbenzamide
SMILESCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)NC(=O)c3cccc(C)c3)cc2)cc1
InChIInChI=1S/C22H21N3O3S2/c1-15-6-8-18(9-7-15)23-22(29)24-19-10-12-20(13-11-19)30(27,28)25-21(26)17-5-3-4-16(2)14-17/h3-14H,1-2H3,(H,25,26)(H2,23,24,29)
InChIKeyRJGQCSNLFCWDQK-UHFFFAOYSA-N
XLogP4.23
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(carbamoylsulfamoyl)phenyl]-3-methylbenzamide
CID 38112845
4-methyl-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]sulfonylbenzamide
CID 22441702
3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089600
N-[4-[(3-methylphenyl)carbamoylamino]phenyl]sulfonylbenzamide
CID 22921487
N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-3-methylbenzamide
CID 1013069
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463
3-methyl-N-[2-[4-[(3-methylbenzoyl)sulfamoyl]phenyl]ethyl]benzamide
CID 3438717
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-methylbenzamide
CID 1310856
1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea
CID 4683854
4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide
CID 22921499
3-methyl-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 4288383
3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54791735

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[(4-methylphenyl)carbamothioylamino]phenyl]sulfonylbenzamide?
The IUPAC name of 3-methyl-N-[4-[(4-methylphenyl)carbamothioylamino]phenyl]sulfonylbenzamide (CID 22921504) is 3-methyl-N-[4-[(4-methylphenyl)carbamothioylamino]phenyl]sulfonylbenzamide.
What is the SMILES notation for 3-methyl-N-[4-[(4-methylphenyl)carbamothioylamino]phenyl]sulfonylbenzamide?
The canonical SMILES for 3-methyl-N-[4-[(4-methylphenyl)carbamothioylamino]phenyl]sulfonylbenzamide is Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)NC(=O)c3cccc(C)c3)cc2)cc1.
What is the InChIKey of 3-methyl-N-[4-[(4-methylphenyl)carbamothioylamino]phenyl]sulfonylbenzamide?
The InChIKey is RJGQCSNLFCWDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c1-15-6-8-18(9-7-15)23-22(29)24-19-10-12-20(13-11-19)30(27,28)25-21(26)17-5-3-4-16(2)14-17/h3-14H,1-2H3,(H,25,26)(H2,23,24,29).
What are the key properties of 3-methyl-N-[4-[(4-methylphenyl)carbamothioylamino]phenyl]sulfonylbenzamide?
3-methyl-N-[4-[(4-methylphenyl)carbamothioylamino]phenyl]sulfonylbenzamide has a molecular weight of 439.56 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[(4-methylphenyl)carbamothioylamino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 22921504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).