N-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide

C12H24N2OS — CID 107227314

IUPACN-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide
SMILESCCCCNC(=S)N1CCCC(CCO)C1
InChIInChI=1S/C12H24N2OS/c1-2-3-7-13-12(16)14-8-4-5-11(10-14)6-9-15/h11,15H,2-10H2,1H3,(H,13,16)
InChIKeyZTLHTFXIGUEMBA-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.76
Rot. Bonds5

About N-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide

N-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide (PubChem CID 107227314) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is N-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide
PubChem CID107227314
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC NameN-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide
SMILESCCCCNC(=S)N1CCCC(CCO)C1
InChIInChI=1S/C12H24N2OS/c1-2-3-7-13-12(16)14-8-4-5-11(10-14)6-9-15/h11,15H,2-10H2,1H3,(H,13,16)
InChIKeyZTLHTFXIGUEMBA-UHFFFAOYSA-N
XLogP1.76
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxyethyl)-N-(2-methylpropyl)piperidine-1-carbothioamide
CID 107227325
N-butylazetidine-1-carbothioamide
CID 115576699
3-(2-aminoethyl)-N-butylpiperidine-1-carboxamide
CID 63766173
N-butyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627656
1-[3-(2-hydroxyethyl)piperidin-1-yl]heptan-1-one
CID 62356771
N-butyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide
CID 115705038
N-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide
CID 113246599
2-ethyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]hexan-1-one
CID 62372858
N-pentylpyrrolidine-1-carbothioamide
CID 127515670
methyl 2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetate
CID 107228466
N-(3-methoxypropyl)-4-propylazepane-1-carbothioamide
CID 115598192
N-butyl-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]acetamide
CID 115648230

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide?
The IUPAC name of N-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide (CID 107227314) is N-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide is CCCCNC(=S)N1CCCC(CCO)C1.
What is the InChIKey of N-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide?
The InChIKey is ZTLHTFXIGUEMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-2-3-7-13-12(16)14-8-4-5-11(10-14)6-9-15/h11,15H,2-10H2,1H3,(H,13,16).
What are the key properties of N-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide?
N-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide has a molecular weight of 244.40 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 107227314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).