1-[(4-methylphenyl)carbamothioyl]-N-pentylpiperidine-4-carboxamide

C19H29N3OS — CID 43076522

IUPAC1-[(4-methylphenyl)carbamothioyl]-N-pentylpiperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(C(=S)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C19H29N3OS/c1-3-4-5-12-20-18(23)16-10-13-22(14-11-16)19(24)21-17-8-6-15(2)7-9-17/h6-9,16H,3-5,10-14H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyAHLSBZMRXPOBPB-UHFFFAOYSA-N
MW347.53 g/mol
LogP3.71
Rot. Bonds6

About 1-[(4-methylphenyl)carbamothioyl]-N-pentylpiperidine-4-carboxamide

1-[(4-methylphenyl)carbamothioyl]-N-pentylpiperidine-4-carboxamide (PubChem CID 43076522) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is 1-[(4-methylphenyl)carbamothioyl]-N-pentylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-methylphenyl)carbamothioyl]-N-pentylpiperidine-4-carboxamide
PubChem CID43076522
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC Name1-[(4-methylphenyl)carbamothioyl]-N-pentylpiperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(C(=S)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C19H29N3OS/c1-3-4-5-12-20-18(23)16-10-13-22(14-11-16)19(24)21-17-8-6-15(2)7-9-17/h6-9,16H,3-5,10-14H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyAHLSBZMRXPOBPB-UHFFFAOYSA-N
XLogP3.71
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 53.71
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'}

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Related Compounds

1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide
CID 43076499
1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide
CID 43076523
1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide
CID 43076515
4-N-(3-ethoxypropyl)-1-N-(4-methylphenyl)piperidine-1,4-dicarboxamide
CID 651583
1-(cyclobutanecarbonyl)-N-pentylpiperidine-4-carboxamide
CID 113005621
1-[2-amino-2-(4-methylphenyl)acetyl]-N-butylpiperidine-4-carboxamide
CID 120667354
1-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-N-pentylpiperidine-4-carboxamide
CID 55837609
1-N-butyl-4-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109145059
1-[4-(aminomethyl)benzoyl]-N-pentylpiperidine-4-carboxamide
CID 119287815
4-[2-(cyclobutanecarbonylamino)ethyl]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 91913288
N-butyl-1-[4-(2-methylpropanoylamino)benzoyl]piperidine-4-carboxamide
CID 20973005
1-N-[3-(dimethylamino)propyl]-4-N-(4-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109147286

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)carbamothioyl]-N-pentylpiperidine-4-carboxamide?
The IUPAC name of 1-[(4-methylphenyl)carbamothioyl]-N-pentylpiperidine-4-carboxamide (CID 43076522) is 1-[(4-methylphenyl)carbamothioyl]-N-pentylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-methylphenyl)carbamothioyl]-N-pentylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(4-methylphenyl)carbamothioyl]-N-pentylpiperidine-4-carboxamide is CCCCCNC(=O)C1CCN(C(=S)Nc2ccc(C)cc2)CC1.
What is the InChIKey of 1-[(4-methylphenyl)carbamothioyl]-N-pentylpiperidine-4-carboxamide?
The InChIKey is AHLSBZMRXPOBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-3-4-5-12-20-18(23)16-10-13-22(14-11-16)19(24)21-17-8-6-15(2)7-9-17/h6-9,16H,3-5,10-14H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of 1-[(4-methylphenyl)carbamothioyl]-N-pentylpiperidine-4-carboxamide?
1-[(4-methylphenyl)carbamothioyl]-N-pentylpiperidine-4-carboxamide has a molecular weight of 347.53 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)carbamothioyl]-N-pentylpiperidine-4-carboxamide is sourced from PubChem (CID 43076522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).