N-[4-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]-3-phenylpropanamide

C23H27N3O2S — CID 54786575

IUPACN-[4-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]-3-phenylpropanamide
SMILESO=C(CC1CCCC1)NC(=S)Nc1ccc(NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C23H27N3O2S/c27-21(15-10-17-6-2-1-3-7-17)24-19-11-13-20(14-12-19)25-23(29)26-22(28)16-18-8-4-5-9-18/h1-3,6-7,11-14,18H,4-5,8-10,15-16H2,(H,24,27)(H2,25,26,28,29)
InChIKeyTUKFSLBJZXFYEV-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.65
Rot. Bonds7

About N-[4-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]-3-phenylpropanamide

N-[4-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]-3-phenylpropanamide (PubChem CID 54786575) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[4-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]-3-phenylpropanamide
PubChem CID54786575
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC NameN-[4-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]-3-phenylpropanamide
SMILESO=C(CC1CCCC1)NC(=S)Nc1ccc(NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C23H27N3O2S/c27-21(15-10-17-6-2-1-3-7-17)24-19-11-13-20(14-12-19)25-23(29)26-22(28)16-18-8-4-5-9-18/h1-3,6-7,11-14,18H,4-5,8-10,15-16H2,(H,24,27)(H2,25,26,28,29)
InChIKeyTUKFSLBJZXFYEV-UHFFFAOYSA-N
XLogP4.65
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.65
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

3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide
CID 17233725
3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17233671
N-[(4-acetamidophenyl)carbamothioyl]-3-phenylpropanamide
CID 916922
3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129
3-phenyl-N-[(4-piperidin-1-ylphenyl)carbamothioyl]propanamide
CID 1302092
N-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]benzamide
CID 54786576
N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17233679
2-cyclopentyl-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 54786425
methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 4628169
2-[[4-(3-phenylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17233524
4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233692
N-cyclohexyl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide
CID 54786593

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]-3-phenylpropanamide?
The IUPAC name of N-[4-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]-3-phenylpropanamide (CID 54786575) is N-[4-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]-3-phenylpropanamide is O=C(CC1CCCC1)NC(=S)Nc1ccc(NC(=O)CCc2ccccc2)cc1.
What is the InChIKey of N-[4-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]-3-phenylpropanamide?
The InChIKey is TUKFSLBJZXFYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c27-21(15-10-17-6-2-1-3-7-17)24-19-11-13-20(14-12-19)25-23(29)26-22(28)16-18-8-4-5-9-18/h1-3,6-7,11-14,18H,4-5,8-10,15-16H2,(H,24,27)(H2,25,26,28,29).
What are the key properties of N-[4-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]-3-phenylpropanamide?
N-[4-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]-3-phenylpropanamide has a molecular weight of 409.56 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 54786575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).