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

C15H22N2OS — CID 2958159

IUPACN-(3,4-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCCCC2CO)cc1C
InChIInChI=1S/C15H22N2OS/c1-11-6-7-13(9-12(11)2)16-15(19)17-8-4-3-5-14(17)10-18/h6-7,9,14,18H,3-5,8,10H2,1-2H3,(H,16,19)
InChIKeyCVFNOHMLDRZWSE-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.85
Rot. Bonds2

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

N-(3,4-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide (PubChem CID 2958159) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
PubChem CID2958159
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC NameN-(3,4-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCCCC2CO)cc1C
InChIInChI=1S/C15H22N2OS/c1-11-6-7-13(9-12(11)2)16-15(19)17-8-4-3-5-14(17)10-18/h6-7,9,14,18H,3-5,8,10H2,1-2H3,(H,16,19)
InChIKeyCVFNOHMLDRZWSE-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide (CID 2958159) is N-(3,4-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide is Cc1ccc(NC(=S)N2CCCCC2CO)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
The InChIKey is CVFNOHMLDRZWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-11-6-7-13(9-12(11)2)16-15(19)17-8-4-3-5-14(17)10-18/h6-7,9,14,18H,3-5,8,10H2,1-2H3,(H,16,19).
What are the key properties of N-(3,4-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
N-(3,4-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide has a molecular weight of 278.42 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 2958159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).