4-[3-(hydroxymethyl)piperidin-1-yl]butanethioamide

C10H20N2OS — CID 43590304

IUPAC4-[3-(hydroxymethyl)piperidin-1-yl]butanethioamide
SMILESNC(=S)CCCN1CCCC(CO)C1
InChIInChI=1S/C10H20N2OS/c11-10(14)4-2-6-12-5-1-3-9(7-12)8-13/h9,13H,1-8H2,(H2,11,14)
InChIKeyRFKJFTNJQRDBAZ-UHFFFAOYSA-N
MW216.35 g/mol
LogP0.76
Rot. Bonds5

About 4-[3-(hydroxymethyl)piperidin-1-yl]butanethioamide

4-[3-(hydroxymethyl)piperidin-1-yl]butanethioamide (PubChem CID 43590304) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)piperidin-1-yl]butanethioamide.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)piperidin-1-yl]butanethioamide
PubChem CID43590304
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name4-[3-(hydroxymethyl)piperidin-1-yl]butanethioamide
SMILESNC(=S)CCCN1CCCC(CO)C1
InChIInChI=1S/C10H20N2OS/c11-10(14)4-2-6-12-5-1-3-9(7-12)8-13/h9,13H,1-8H2,(H2,11,14)
InChIKeyRFKJFTNJQRDBAZ-UHFFFAOYSA-N
XLogP0.76
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-Trifluoro-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]propanethioamide
CID 103368551
[1-(3-Aminopropyl)piperidin-3-yl]methanol
CID 4712040
N,N-diethylethanamine;piperidin-3-ylmethanol
CID 21987684
[1-(2-Aminoethyl)piperidin-3-yl]methanol
CID 43590171
[(3R)-1-(2-aminoethyl)piperidin-3-yl]methanol
CID 51629942
2-(1-Ethylpiperidin-4-yl)ethanol;methanethioamide
CID 174589859
Methanethioamide;2-(1-methylpiperidin-4-yl)ethanol
CID 175272014
[1-(3-Amino-2-methylpropyl)piperidin-3-yl]methanol
CID 24271964
[(3S)-1-(3-aminopropyl)piperidin-3-yl]methanol
CID 40648463
[(3R)-1-(3-aminopropyl)piperidin-3-yl]methanol
CID 40648471
4-[4-(Hydroxymethyl)piperidin-1-yl]butanethioamide
CID 43133169
4-(Hydroxymethyl)-1-piperidinepropanethioamide
CID 43133171

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)piperidin-1-yl]butanethioamide?
The IUPAC name of 4-[3-(hydroxymethyl)piperidin-1-yl]butanethioamide (CID 43590304) is 4-[3-(hydroxymethyl)piperidin-1-yl]butanethioamide.
What is the SMILES notation for 4-[3-(hydroxymethyl)piperidin-1-yl]butanethioamide?
The canonical SMILES for 4-[3-(hydroxymethyl)piperidin-1-yl]butanethioamide is NC(=S)CCCN1CCCC(CO)C1.
What is the InChIKey of 4-[3-(hydroxymethyl)piperidin-1-yl]butanethioamide?
The InChIKey is RFKJFTNJQRDBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c11-10(14)4-2-6-12-5-1-3-9(7-12)8-13/h9,13H,1-8H2,(H2,11,14).
What are the key properties of 4-[3-(hydroxymethyl)piperidin-1-yl]butanethioamide?
4-[3-(hydroxymethyl)piperidin-1-yl]butanethioamide has a molecular weight of 216.35 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)piperidin-1-yl]butanethioamide is sourced from PubChem (CID 43590304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).