1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide

C19H29N3OS — CID 43076523

IUPAC1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C19H29N3OS/c1-2-3-7-12-20-18(23)17-10-13-22(14-11-17)19(24)21-15-16-8-5-4-6-9-16/h4-6,8-9,17H,2-3,7,10-15H2,1H3,(H,20,23)(H,21,24)
InChIKeyADWIQCNYMUPKFT-UHFFFAOYSA-N
MW347.53 g/mol
LogP3.08
Rot. Bonds7

About 1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide

1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide (PubChem CID 43076523) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is 1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide
PubChem CID43076523
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC Name1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C19H29N3OS/c1-2-3-7-12-20-18(23)17-10-13-22(14-11-17)19(24)21-15-16-8-5-4-6-9-16/h4-6,8-9,17H,2-3,7,10-15H2,1H3,(H,20,23)(H,21,24)
InChIKeyADWIQCNYMUPKFT-UHFFFAOYSA-N
XLogP3.08
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide 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

1-benzyl-N-pentylpiperidine-4-carboxamide
CID 45011479
1-[(4-methylphenyl)carbamothioyl]-N-pentylpiperidine-4-carboxamide
CID 43076522
1-(2,2-diphenylacetyl)-N-pentylpiperidine-4-carboxamide
CID 113005595
N-benzyl-1-[2-(butylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 27107050
N-benzyl-4-methylpiperidine-1-carbothioamide
CID 19653857
1-(2-naphthalen-1-ylacetyl)-N-pentylpiperidine-4-carboxamide
CID 55718134
1-N-benzyl-2-N-pentylcyclopropane-1,2-dicarboxamide
CID 109135020
1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide
CID 43076515
1-(2-aminobenzoyl)-N-pentylpiperidine-4-carboxamide;hydrochloride
CID 119944482
1-benzoyl-N-octylpiperidine-3-carboxamide
CID 70028584
1-(2-anilinobenzoyl)-N-pentylpiperidine-4-carboxamide
CID 39938111
1-(cyclobutanecarbonyl)-N-pentylpiperidine-4-carboxamide
CID 113005621

Frequently Asked Questions

What is the IUPAC name of 1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide?
The IUPAC name of 1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide (CID 43076523) is 1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide?
The canonical SMILES for 1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide is CCCCCNC(=O)C1CCN(C(=S)NCc2ccccc2)CC1.
What is the InChIKey of 1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide?
The InChIKey is ADWIQCNYMUPKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-2-3-7-12-20-18(23)17-10-13-22(14-11-17)19(24)21-15-16-8-5-4-6-9-16/h4-6,8-9,17H,2-3,7,10-15H2,1H3,(H,20,23)(H,21,24).
What are the key properties of 1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide?
1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide has a molecular weight of 347.53 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide is sourced from PubChem (CID 43076523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).