4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide

C24H23N3O2S — CID 17233692

IUPAC4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H23N3O2S/c1-17-7-10-19(11-8-17)23(29)27-24(30)26-21-14-12-20(13-15-21)25-22(28)16-9-18-5-3-2-4-6-18/h2-8,10-15H,9,16H2,1H3,(H,25,28)(H2,26,27,29,30)
InChIKeyIOBUVINVWWADMB-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.69
Rot. Bonds6

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

4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 17233692) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID17233692
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H23N3O2S/c1-17-7-10-19(11-8-17)23(29)27-24(30)26-21-14-12-20(13-15-21)25-22(28)16-9-18-5-3-2-4-6-18/h2-8,10-15H,9,16H2,1H3,(H,25,28)(H2,26,27,29,30)
InChIKeyIOBUVINVWWADMB-UHFFFAOYSA-N
XLogP4.69
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233680
N-(4-methylphenyl)-3-phenylpropanamide
CID 778861
3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17233671
4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5191397
3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233673
N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17233679
N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555573
methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 4628169
3-(4-methylphenyl)-N-phenylpropanamide
CID 2995602
4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1306540
N-[(4-acetamidophenyl)carbamothioyl]-3-phenylpropanamide
CID 916922
N-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide
CID 43887903

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide (CID 17233692) is 4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is IOBUVINVWWADMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-17-7-10-19(11-8-17)23(29)27-24(30)26-21-14-12-20(13-15-21)25-22(28)16-9-18-5-3-2-4-6-18/h2-8,10-15H,9,16H2,1H3,(H,25,28)(H2,26,27,29,30).
What are the key properties of 4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 417.53 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17233692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).