3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide

C25H31N3O2S — CID 17233725

IUPAC3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide
SMILESO=C(CCC1CCCCC1)NC(=S)Nc1ccc(NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C25H31N3O2S/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/h1,3-4,7-8,13-16,20H,2,5-6,9-12,17-18H2,(H,26,29)(H2,27,28,30,31)
InChIKeyFKLSRUFRWCOIQV-UHFFFAOYSA-N
MW437.61 g/mol
LogP5.43
Rot. Bonds8

About 3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide

3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide (PubChem CID 17233725) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide
PubChem CID17233725
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide
SMILESO=C(CCC1CCCCC1)NC(=S)Nc1ccc(NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C25H31N3O2S/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/h1,3-4,7-8,13-16,20H,2,5-6,9-12,17-18H2,(H,26,29)(H2,27,28,30,31)
InChIKeyFKLSRUFRWCOIQV-UHFFFAOYSA-N
XLogP5.43
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]-3-phenylpropanamide
CID 54786575
3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17233671
3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide
CID 4934258
N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide
CID 17188061
N-[(4-acetamidophenyl)carbamothioyl]-3-phenylpropanamide
CID 916922
3-phenyl-N-[(4-piperidin-1-ylphenyl)carbamothioyl]propanamide
CID 1302092
3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129
N-[4-(2-aminoethyl)phenyl]-3-cyclohexylpropanamide
CID 62302187
3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168099
4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide
CID 17235258
3-cyclohexyl-N-[(2-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 17093667
3-cyclohexyl-N-[(4-prop-2-enoxyphenyl)carbamothioyl]propanamide
CID 4952642

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide (CID 17233725) is 3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide is O=C(CCC1CCCCC1)NC(=S)Nc1ccc(NC(=O)CCc2ccccc2)cc1.
What is the InChIKey of 3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide?
The InChIKey is FKLSRUFRWCOIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/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/h1,3-4,7-8,13-16,20H,2,5-6,9-12,17-18H2,(H,26,29)(H2,27,28,30,31).
What are the key properties of 3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide?
3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide has a molecular weight of 437.61 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 17233725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).