1-methyl-N-[(4-pentylphenyl)carbamothioyl]piperidine-3-carboxamide

C19H29N3OS — CID 11695947

IUPAC1-methyl-N-[(4-pentylphenyl)carbamothioyl]piperidine-3-carboxamide
SMILESCCCCCc1ccc(NC(=S)NC(=O)C2CCCN(C)C2)cc1
InChIInChI=1S/C19H29N3OS/c1-3-4-5-7-15-9-11-17(12-10-15)20-19(24)21-18(23)16-8-6-13-22(2)14-16/h9-12,16H,3-8,13-14H2,1-2H3,(H2,20,21,23,24)
InChIKeyMMVDPFFSTRBVDQ-UHFFFAOYSA-N
MW347.53 g/mol
LogP3.57
Rot. Bonds6

About 1-methyl-N-[(4-pentylphenyl)carbamothioyl]piperidine-3-carboxamide

1-methyl-N-[(4-pentylphenyl)carbamothioyl]piperidine-3-carboxamide (PubChem CID 11695947) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is 1-methyl-N-[(4-pentylphenyl)carbamothioyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(4-pentylphenyl)carbamothioyl]piperidine-3-carboxamide
PubChem CID11695947
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC Name1-methyl-N-[(4-pentylphenyl)carbamothioyl]piperidine-3-carboxamide
SMILESCCCCCc1ccc(NC(=S)NC(=O)C2CCCN(C)C2)cc1
InChIInChI=1S/C19H29N3OS/c1-3-4-5-7-15-9-11-17(12-10-15)20-19(24)21-18(23)16-8-6-13-22(2)14-16/h9-12,16H,3-8,13-14H2,1-2H3,(H2,20,21,23,24)
InChIKeyMMVDPFFSTRBVDQ-UHFFFAOYSA-N
XLogP3.57
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methyl-N-[(4-pentylphenyl)carbamothioyl]piperidine-3-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

N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1-methylpiperidine-3-carboxamide
CID 59700830
1-methyl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]piperidine-3-carboxamide
CID 59700816
1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea
CID 9272620
(3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide
CID 8969879
(3R)-1-carbamimidoyl-N-(4-decylphenyl)piperidine-3-carboxamide
CID 169298692
N-[(1-methylpiperidin-3-yl)methyl]-4-pentylaniline
CID 62654693
(3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628911
N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226
N-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide
CID 4951619
N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide
CID 2946484
N-(1,7-diphenylheptan-4-yl)-1-methylpiperidine-3-carboxamide
CID 142138153
N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110890423

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(4-pentylphenyl)carbamothioyl]piperidine-3-carboxamide?
The IUPAC name of 1-methyl-N-[(4-pentylphenyl)carbamothioyl]piperidine-3-carboxamide (CID 11695947) is 1-methyl-N-[(4-pentylphenyl)carbamothioyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[(4-pentylphenyl)carbamothioyl]piperidine-3-carboxamide?
The canonical SMILES for 1-methyl-N-[(4-pentylphenyl)carbamothioyl]piperidine-3-carboxamide is CCCCCc1ccc(NC(=S)NC(=O)C2CCCN(C)C2)cc1.
What is the InChIKey of 1-methyl-N-[(4-pentylphenyl)carbamothioyl]piperidine-3-carboxamide?
The InChIKey is MMVDPFFSTRBVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-3-4-5-7-15-9-11-17(12-10-15)20-19(24)21-18(23)16-8-6-13-22(2)14-16/h9-12,16H,3-8,13-14H2,1-2H3,(H2,20,21,23,24).
What are the key properties of 1-methyl-N-[(4-pentylphenyl)carbamothioyl]piperidine-3-carboxamide?
1-methyl-N-[(4-pentylphenyl)carbamothioyl]piperidine-3-carboxamide has a molecular weight of 347.53 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(4-pentylphenyl)carbamothioyl]piperidine-3-carboxamide is sourced from PubChem (CID 11695947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).