3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide

C25H25N3O2S — CID 17233671

IUPAC3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
SMILESO=C(CCc1ccccc1)NC(=S)Nc1ccc(NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C25H25N3O2S/c29-23(17-11-19-7-3-1-4-8-19)26-21-13-15-22(16-14-21)27-25(31)28-24(30)18-12-20-9-5-2-6-10-20/h1-10,13-16H,11-12,17-18H2,(H,26,29)(H2,27,28,30,31)
InChIKeyITPTUEUPFKRRDJ-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.70
Rot. Bonds8

About 3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide

3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide (PubChem CID 17233671) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide.

Molecular Properties

Compound Name3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
PubChem CID17233671
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
SMILESO=C(CCc1ccccc1)NC(=S)Nc1ccc(NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C25H25N3O2S/c29-23(17-11-19-7-3-1-4-8-19)26-21-13-15-22(16-14-21)27-25(31)28-24(30)18-12-20-9-5-2-6-10-20/h1-10,13-16H,11-12,17-18H2,(H,26,29)(H2,27,28,30,31)
InChIKeyITPTUEUPFKRRDJ-UHFFFAOYSA-N
XLogP4.70
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.70
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

N-[(4-acetamidophenyl)carbamothioyl]-3-phenylpropanamide
CID 916922
3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129
methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 4628169
3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide
CID 17233725
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-phenylpropanamide
CID 4958273
3-phenyl-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]propanamide
CID 17067068
N-[4-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]-3-phenylpropanamide
CID 54786575
N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17233679
4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233692
3-phenyl-N-[(4-piperidin-1-ylphenyl)carbamothioyl]propanamide
CID 1302092
N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797
propan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 19187874

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide?
The IUPAC name of 3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide (CID 17233671) is 3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide.
What is the SMILES notation for 3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide?
The canonical SMILES for 3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide is O=C(CCc1ccccc1)NC(=S)Nc1ccc(NC(=O)CCc2ccccc2)cc1.
What is the InChIKey of 3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide?
The InChIKey is ITPTUEUPFKRRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c29-23(17-11-19-7-3-1-4-8-19)26-21-13-15-22(16-14-21)27-25(31)28-24(30)18-12-20-9-5-2-6-10-20/h1-10,13-16H,11-12,17-18H2,(H,26,29)(H2,27,28,30,31).
What are the key properties of 3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide?
3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide has a molecular weight of 431.56 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide is sourced from PubChem (CID 17233671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).