N-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]benzamide

C22H25N3O2S — CID 54786576

IUPACN-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]benzamide
SMILESO=C(CC1CCCC1)NC(=S)Nc1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C22H25N3O2S/c26-20(13-16-7-4-5-8-16)25-22(28)24-19-12-6-11-18(14-19)21(27)23-15-17-9-2-1-3-10-17/h1-3,6,9-12,14,16H,4-5,7-8,13,15H2,(H,23,27)(H2,24,25,26,28)
InChIKeyVAAGUDYMVMNJTM-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.01
Rot. Bonds6

About N-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]benzamide

N-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]benzamide (PubChem CID 54786576) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]benzamide
PubChem CID54786576
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]benzamide
SMILESO=C(CC1CCCC1)NC(=S)Nc1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C22H25N3O2S/c26-20(13-16-7-4-5-8-16)25-22(28)24-19-12-6-11-18(14-19)21(27)23-15-17-9-2-1-3-10-17/h1-3,6,9-12,14,16H,4-5,7-8,13,15H2,(H,23,27)(H2,24,25,26,28)
InChIKeyVAAGUDYMVMNJTM-UHFFFAOYSA-N
XLogP4.01
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]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

N-benzyl-3-(pentanoylcarbamothioylamino)benzamide
CID 28639041
3-[(2-cyclopentylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54786676
N-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide
CID 17023803
N-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 28639103
N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide
CID 17262330
N-[4-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]-3-phenylpropanamide
CID 54786575
N-[3-[(2-cyclopentylacetyl)amino]phenyl]benzamide
CID 54786112
1-(3-acetylphenyl)-3-benzylthiourea
CID 839523
N-benzyl-3-(furan-2-ylmethylcarbamothioylamino)benzamide
CID 2211304
N-[3-(benzylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 2971215
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28639081
N,N'-bis[3-(benzylcarbamoyl)phenyl]nonanediamide
CID 43887216

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]benzamide?
The IUPAC name of N-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]benzamide (CID 54786576) is N-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]benzamide?
The canonical SMILES for N-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]benzamide is O=C(CC1CCCC1)NC(=S)Nc1cccc(C(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]benzamide?
The InChIKey is VAAGUDYMVMNJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c26-20(13-16-7-4-5-8-16)25-22(28)24-19-12-6-11-18(14-19)21(27)23-15-17-9-2-1-3-10-17/h1-3,6,9-12,14,16H,4-5,7-8,13,15H2,(H,23,27)(H2,24,25,26,28).
What are the key properties of N-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]benzamide?
N-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]benzamide has a molecular weight of 395.53 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]benzamide is sourced from PubChem (CID 54786576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).