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

C23H23N3O3S2 — CID 5191397

IUPAC4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H23N3O3S2/c1-17-7-9-19(10-8-17)22(27)26-23(30)25-20-11-13-21(14-12-20)31(28,29)24-16-15-18-5-3-2-4-6-18/h2-14,24H,15-16H2,1H3,(H2,25,26,27,30)
InChIKeyAPDUCRPKPLNCAV-UHFFFAOYSA-N
MW453.59 g/mol
LogP3.64
Rot. Bonds7

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

4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 5191397) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID5191397
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC Name4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H23N3O3S2/c1-17-7-9-19(10-8-17)22(27)26-23(30)25-20-11-13-21(14-12-20)31(28,29)24-16-15-18-5-3-2-4-6-18/h2-14,24H,15-16H2,1H3,(H2,25,26,27,30)
InChIKeyAPDUCRPKPLNCAV-UHFFFAOYSA-N
XLogP3.64
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.64
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

4-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5191610
4-butan-2-yloxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17141479
1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea
CID 118713281
2-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4950344
4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233692
4-tert-butyl-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 3595428
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 4929080
4-chloro-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 4110983
4-bromo-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 5049971
3-methyl-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 4288383
4-chloro-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4932898
4-(2-ethylbutanoylamino)-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 17309261

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 5191397) is 4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is APDUCRPKPLNCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-17-7-9-19(10-8-17)22(27)26-23(30)25-20-11-13-21(14-12-20)31(28,29)24-16-15-18-5-3-2-4-6-18/h2-14,24H,15-16H2,1H3,(H2,25,26,27,30).
What are the key properties of 4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide?
4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 453.59 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 5191397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).