3-hydroxy-N-(3-methylsulfanylpropyl)piperidine-1-carbothioamide

C10H20N2OS2 — CID 75412864

IUPAC3-hydroxy-N-(3-methylsulfanylpropyl)piperidine-1-carbothioamide
SMILESCSCCCNC(=S)N1CCCC(O)C1
InChIInChI=1S/C10H20N2OS2/c1-15-7-3-5-11-10(14)12-6-2-4-9(13)8-12/h9,13H,2-8H2,1H3,(H,11,14)
InChIKeyRNGQXTWFDUILEN-UHFFFAOYSA-N
MW248.42 g/mol
LogP1.07
Rot. Bonds4

About 3-hydroxy-N-(3-methylsulfanylpropyl)piperidine-1-carbothioamide

3-hydroxy-N-(3-methylsulfanylpropyl)piperidine-1-carbothioamide (PubChem CID 75412864) has the molecular formula C10H20N2OS2 and a molecular weight of 248.42 g/mol. Its IUPAC name is 3-hydroxy-N-(3-methylsulfanylpropyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name3-hydroxy-N-(3-methylsulfanylpropyl)piperidine-1-carbothioamide
PubChem CID75412864
Molecular FormulaC10H20N2OS2
Molecular Weight248.42 g/mol
Exact Mass248.10
IUPAC Name3-hydroxy-N-(3-methylsulfanylpropyl)piperidine-1-carbothioamide
SMILESCSCCCNC(=S)N1CCCC(O)C1
InChIInChI=1S/C10H20N2OS2/c1-15-7-3-5-11-10(14)12-6-2-4-9(13)8-12/h9,13H,2-8H2,1H3,(H,11,14)
InChIKeyRNGQXTWFDUILEN-UHFFFAOYSA-N
XLogP1.07
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.42
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-(3-methylsulfanylpropyl)piperidine-1-carbothioamide?
The IUPAC name of 3-hydroxy-N-(3-methylsulfanylpropyl)piperidine-1-carbothioamide (CID 75412864) is 3-hydroxy-N-(3-methylsulfanylpropyl)piperidine-1-carbothioamide.
What is the SMILES notation for 3-hydroxy-N-(3-methylsulfanylpropyl)piperidine-1-carbothioamide?
The canonical SMILES for 3-hydroxy-N-(3-methylsulfanylpropyl)piperidine-1-carbothioamide is CSCCCNC(=S)N1CCCC(O)C1.
What is the InChIKey of 3-hydroxy-N-(3-methylsulfanylpropyl)piperidine-1-carbothioamide?
The InChIKey is RNGQXTWFDUILEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS2/c1-15-7-3-5-11-10(14)12-6-2-4-9(13)8-12/h9,13H,2-8H2,1H3,(H,11,14).
What are the key properties of 3-hydroxy-N-(3-methylsulfanylpropyl)piperidine-1-carbothioamide?
3-hydroxy-N-(3-methylsulfanylpropyl)piperidine-1-carbothioamide has a molecular weight of 248.42 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-(3-methylsulfanylpropyl)piperidine-1-carbothioamide is sourced from PubChem (CID 75412864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).