N-(2,4-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide

C15H22N2OS — CID 2945150

IUPACN-(2,4-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCCC(CO)C2)c(C)c1
InChIInChI=1S/C15H22N2OS/c1-11-5-6-14(12(2)8-11)16-15(19)17-7-3-4-13(9-17)10-18/h5-6,8,13,18H,3-4,7,9-10H2,1-2H3,(H,16,19)
InChIKeyWPYHNRIEZMGREG-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.70
Rot. Bonds2

About N-(2,4-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide

N-(2,4-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide (PubChem CID 2945150) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
PubChem CID2945150
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC NameN-(2,4-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCCC(CO)C2)c(C)c1
InChIInChI=1S/C15H22N2OS/c1-11-5-6-14(12(2)8-11)16-15(19)17-7-3-4-13(9-17)10-18/h5-6,8,13,18H,3-4,7,9-10H2,1-2H3,(H,16,19)
InChIKeyWPYHNRIEZMGREG-UHFFFAOYSA-N
XLogP2.70
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide?
The IUPAC name of N-(2,4-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide (CID 2945150) is N-(2,4-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide is Cc1ccc(NC(=S)N2CCCC(CO)C2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide?
The InChIKey is WPYHNRIEZMGREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-11-5-6-14(12(2)8-11)16-15(19)17-7-3-4-13(9-17)10-18/h5-6,8,13,18H,3-4,7,9-10H2,1-2H3,(H,16,19).
What are the key properties of N-(2,4-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide?
N-(2,4-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide has a molecular weight of 278.42 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 2945150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).