3-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide

C24H29N3O2S — CID 26165007

IUPAC3-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
SMILESCc1cccc(NC(=O)c2cccc(NC(=S)NC(=O)CCC3CCCCC3)c2)c1
InChIInChI=1S/C24H29N3O2S/c1-17-7-5-11-20(15-17)25-23(29)19-10-6-12-21(16-19)26-24(30)27-22(28)14-13-18-8-3-2-4-9-18/h5-7,10-12,15-16,18H,2-4,8-9,13-14H2,1H3,(H,25,29)(H2,26,27,28,30)
InChIKeyHKYKRVGKEABDNN-UHFFFAOYSA-N
MW423.58 g/mol
LogP5.42
Rot. Bonds6

About 3-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide

3-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide (PubChem CID 26165007) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 3-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide.

Molecular Properties

Compound Name3-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
PubChem CID26165007
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name3-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
SMILESCc1cccc(NC(=O)c2cccc(NC(=S)NC(=O)CCC3CCCCC3)c2)c1
InChIInChI=1S/C24H29N3O2S/c1-17-7-5-11-20(15-17)25-23(29)19-10-6-12-21(16-19)26-24(30)27-22(28)14-13-18-8-3-2-4-9-18/h5-7,10-12,15-16,18H,2-4,8-9,13-14H2,1H3,(H,25,29)(H2,26,27,28,30)
InChIKeyHKYKRVGKEABDNN-UHFFFAOYSA-N
XLogP5.42
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide 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

3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
CID 54789343
4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide
CID 17235258
3-[(2-cyclopentylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54786676
propyl 4-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 26164992
3-cyclohexyl-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]propanamide
CID 17123697
N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide
CID 26164526
N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide
CID 17188061
N-(3-methylphenyl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 26164899
ethyl 3-(3-cyclopentylpropanoylamino)benzoate
CID 837279
N-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]benzamide
CID 54786576
3-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]benzoic acid
CID 75429242
3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide
CID 4934258

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide?
The IUPAC name of 3-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide (CID 26165007) is 3-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide.
What is the SMILES notation for 3-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide?
The canonical SMILES for 3-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide is Cc1cccc(NC(=O)c2cccc(NC(=S)NC(=O)CCC3CCCCC3)c2)c1.
What is the InChIKey of 3-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide?
The InChIKey is HKYKRVGKEABDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-17-7-5-11-20(15-17)25-23(29)19-10-6-12-21(16-19)26-24(30)27-22(28)14-13-18-8-3-2-4-9-18/h5-7,10-12,15-16,18H,2-4,8-9,13-14H2,1H3,(H,25,29)(H2,26,27,28,30).
What are the key properties of 3-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide?
3-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide has a molecular weight of 423.58 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide is sourced from PubChem (CID 26165007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).