N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide

C17H26N2OS — CID 3748241

IUPACN-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
SMILESCCCCc1ccc(NC(=S)N2CCCC(CO)C2)cc1
InChIInChI=1S/C17H26N2OS/c1-2-3-5-14-7-9-16(10-8-14)18-17(21)19-11-4-6-15(12-19)13-20/h7-10,15,20H,2-6,11-13H2,1H3,(H,18,21)
InChIKeyHMXVOMSRSHFEDJ-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.43
Rot. Bonds5

About N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide

N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide (PubChem CID 3748241) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
PubChem CID3748241
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC NameN-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
SMILESCCCCc1ccc(NC(=S)N2CCCC(CO)C2)cc1
InChIInChI=1S/C17H26N2OS/c1-2-3-5-14-7-9-16(10-8-14)18-17(21)19-11-4-6-15(12-19)13-20/h7-10,15,20H,2-6,11-13H2,1H3,(H,18,21)
InChIKeyHMXVOMSRSHFEDJ-UHFFFAOYSA-N
XLogP3.43
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide?
The IUPAC name of N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide (CID 3748241) is N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide is CCCCc1ccc(NC(=S)N2CCCC(CO)C2)cc1.
What is the InChIKey of N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide?
The InChIKey is HMXVOMSRSHFEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-2-3-5-14-7-9-16(10-8-14)18-17(21)19-11-4-6-15(12-19)13-20/h7-10,15,20H,2-6,11-13H2,1H3,(H,18,21).
What are the key properties of N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide?
N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide has a molecular weight of 306.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3748241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).