2-methyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

C22H21N3O3S2 — CID 4778284

IUPAC2-methyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C22H21N3O3S2/c1-16-8-6-7-11-20(16)21(26)24-22(29)23-17-12-14-19(15-13-17)30(27,28)25(2)18-9-4-3-5-10-18/h3-15H,1-2H3,(H2,23,24,26,29)
InChIKeyFZKUOMRMOTVWDP-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.95
Rot. Bonds5

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

2-methyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 4778284) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-methyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID4778284
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC Name2-methyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C22H21N3O3S2/c1-16-8-6-7-11-20(16)21(26)24-22(29)23-17-12-14-19(15-13-17)30(27,28)25(2)18-9-4-3-5-10-18/h3-15H,1-2H3,(H2,23,24,26,29)
InChIKeyFZKUOMRMOTVWDP-UHFFFAOYSA-N
XLogP3.95
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-methyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 4778284) is 2-methyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-methyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-methyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is Cc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1.
What is the InChIKey of 2-methyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is FZKUOMRMOTVWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c1-16-8-6-7-11-20(16)21(26)24-22(29)23-17-12-14-19(15-13-17)30(27,28)25(2)18-9-4-3-5-10-18/h3-15H,1-2H3,(H2,23,24,26,29).
What are the key properties of 2-methyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
2-methyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 439.56 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4778284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).