4-(2-hydroxyethyl)-N-methylpiperidine-1-carbothioamide

C9H18N2OS — CID 59581122

IUPAC4-(2-hydroxyethyl)-N-methylpiperidine-1-carbothioamide
SMILESCNC(=S)N1CCC(CCO)CC1
InChIInChI=1S/C9H18N2OS/c1-10-9(13)11-5-2-8(3-6-11)4-7-12/h8,12H,2-7H2,1H3,(H,10,13)
InChIKeyLFLJLMBDZSDISU-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.59
Rot. Bonds2

About 4-(2-hydroxyethyl)-N-methylpiperidine-1-carbothioamide

4-(2-hydroxyethyl)-N-methylpiperidine-1-carbothioamide (PubChem CID 59581122) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-N-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-N-methylpiperidine-1-carbothioamide
PubChem CID59581122
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name4-(2-hydroxyethyl)-N-methylpiperidine-1-carbothioamide
SMILESCNC(=S)N1CCC(CCO)CC1
InChIInChI=1S/C9H18N2OS/c1-10-9(13)11-5-2-8(3-6-11)4-7-12/h8,12H,2-7H2,1H3,(H,10,13)
InChIKeyLFLJLMBDZSDISU-UHFFFAOYSA-N
XLogP0.59
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.59
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 4-(2-hydroxyethyl)-N-methylpiperidine-1-carbothioamide?
The IUPAC name of 4-(2-hydroxyethyl)-N-methylpiperidine-1-carbothioamide (CID 59581122) is 4-(2-hydroxyethyl)-N-methylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-(2-hydroxyethyl)-N-methylpiperidine-1-carbothioamide?
The canonical SMILES for 4-(2-hydroxyethyl)-N-methylpiperidine-1-carbothioamide is CNC(=S)N1CCC(CCO)CC1.
What is the InChIKey of 4-(2-hydroxyethyl)-N-methylpiperidine-1-carbothioamide?
The InChIKey is LFLJLMBDZSDISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-10-9(13)11-5-2-8(3-6-11)4-7-12/h8,12H,2-7H2,1H3,(H,10,13).
What are the key properties of 4-(2-hydroxyethyl)-N-methylpiperidine-1-carbothioamide?
4-(2-hydroxyethyl)-N-methylpiperidine-1-carbothioamide has a molecular weight of 202.32 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-N-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 59581122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).