N-(2,5-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide

C15H22N2OS — CID 3259723

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

About N-(2,5-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide

N-(2,5-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide (PubChem CID 3259723) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
PubChem CID3259723
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC NameN-(2,5-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCCCC2CO)c1
InChIInChI=1S/C15H22N2OS/c1-11-6-7-12(2)14(9-11)16-15(19)17-8-4-3-5-13(17)10-18/h6-7,9,13,18H,3-5,8,10H2,1-2H3,(H,16,19)
InChIKeyOTDXXRMGRCQLGN-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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Related Compounds

N-(2-hydroxyethyl)-N'-(2-methylphenyl)thiourea
CID 2177721
N-(2-methylphenyl)morpholine-4-carbothioamide
CID 700015
1-(2-Hydroxy-ethyl)-3-phenyl-1-p-tolyl-thiourea
CID 820136
N-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbothioamide
CID 972502
3-(2,5-Dimethylphenyl)-1-(2-hydroxyethyl)-1-methylthiourea
CID 2377881
1-(2,5-Dimethylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 2731414
N-(3,4-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 2958159
1-(3-Methylphenyl)-3-[3-(morpholin-4-yl)propyl]thiourea
CID 2257807
1-(3,5-Dimethylphenyl)-3-(2-hydroxyethyl)thiourea
CID 2171225
N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 3748241
1-(2,5-Dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione
CID 751727
N-(4-butylphenyl)-4-hydroxypiperidine-1-carbothioamide
CID 1825549

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide (CID 3259723) is N-(2,5-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide is Cc1ccc(C)c(NC(=S)N2CCCCC2CO)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
The InChIKey is OTDXXRMGRCQLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-11-6-7-12(2)14(9-11)16-15(19)17-8-4-3-5-13(17)10-18/h6-7,9,13,18H,3-5,8,10H2,1-2H3,(H,16,19).
What are the key properties of N-(2,5-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
N-(2,5-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-(2,5-dimethylphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3259723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).