N-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide

C25H25N3O2S — CID 43887903

IUPACN-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide
SMILESCC(NC(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C25H25N3O2S/c1-18(20-10-6-3-7-11-20)26-24(30)21-13-15-22(16-14-21)27-25(31)28-23(29)17-12-19-8-4-2-5-9-19/h2-11,13-16,18H,12,17H2,1H3,(H,26,30)(H2,27,28,29,31)
InChIKeyHSYIQRFRYMDDCT-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.62
Rot. Bonds7

About N-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide

N-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide (PubChem CID 43887903) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide
PubChem CID43887903
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC NameN-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide
SMILESCC(NC(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C25H25N3O2S/c1-18(20-10-6-3-7-11-20)26-24(30)21-13-15-22(16-14-21)27-25(31)28-23(29)17-12-19-8-4-2-5-9-19/h2-11,13-16,18H,12,17H2,1H3,(H,26,30)(H2,27,28,29,31)
InChIKeyHSYIQRFRYMDDCT-UHFFFAOYSA-N
XLogP4.62
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.62
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

methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 4628169
propan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 19187874
N-[(4-acetamidophenyl)carbamothioyl]-3-phenylpropanamide
CID 916922
3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17233671
4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233692
2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43887932
4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43887960
4-acetamido-N-(1-phenylethyl)benzamide
CID 2841785
4-benzamido-N-(1-phenylethyl)benzamide
CID 17153199
4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233680
4-[[4-(2-phenylethoxy)benzoyl]amino]-N-(1-phenylethyl)benzamide
CID 43887594
4-[3-(2-chlorophenyl)propanoylamino]-N-(1-phenylethyl)benzamide
CID 43887660

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide?
The IUPAC name of N-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide (CID 43887903) is N-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide.
What is the SMILES notation for N-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide?
The canonical SMILES for N-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide is CC(NC(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide?
The InChIKey is HSYIQRFRYMDDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-18(20-10-6-3-7-11-20)26-24(30)21-13-15-22(16-14-21)27-25(31)28-23(29)17-12-19-8-4-2-5-9-19/h2-11,13-16,18H,12,17H2,1H3,(H,26,30)(H2,27,28,29,31).
What are the key properties of N-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide?
N-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide has a molecular weight of 431.56 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide is sourced from PubChem (CID 43887903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).