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

C19H23N3OS — CID 2945758

IUPACN-(4-anilinophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
SMILESOCC1CCCN(C(=S)Nc2ccc(Nc3ccccc3)cc2)C1
InChIInChI=1S/C19H23N3OS/c23-14-15-5-4-12-22(13-15)19(24)21-18-10-8-17(9-11-18)20-16-6-2-1-3-7-16/h1-3,6-11,15,20,23H,4-5,12-14H2,(H,21,24)
InChIKeyHIXBRALZYPDXBM-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.83
Rot. Bonds4

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

N-(4-anilinophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide (PubChem CID 2945758) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is N-(4-anilinophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-anilinophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
PubChem CID2945758
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC NameN-(4-anilinophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
SMILESOCC1CCCN(C(=S)Nc2ccc(Nc3ccccc3)cc2)C1
InChIInChI=1S/C19H23N3OS/c23-14-15-5-4-12-22(13-15)19(24)21-18-10-8-17(9-11-18)20-16-6-2-1-3-7-16/h1-3,6-11,15,20,23H,4-5,12-14H2,(H,21,24)
InChIKeyHIXBRALZYPDXBM-UHFFFAOYSA-N
XLogP3.83
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-anilinophenyl)-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-anilinophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide?
The IUPAC name of N-(4-anilinophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide (CID 2945758) is N-(4-anilinophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(4-anilinophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(4-anilinophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide is OCC1CCCN(C(=S)Nc2ccc(Nc3ccccc3)cc2)C1.
What is the InChIKey of N-(4-anilinophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide?
The InChIKey is HIXBRALZYPDXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c23-14-15-5-4-12-22(13-15)19(24)21-18-10-8-17(9-11-18)20-16-6-2-1-3-7-16/h1-3,6-11,15,20,23H,4-5,12-14H2,(H,21,24).
What are the key properties of N-(4-anilinophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide?
N-(4-anilinophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide has a molecular weight of 341.48 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilinophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 2945758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).