3-(4-hydroxy-2-methylpyrrolidin-1-yl)propanethioamide

C8H16N2OS — CID 130863708

IUPAC3-(4-hydroxy-2-methylpyrrolidin-1-yl)propanethioamide
SMILESCC1CC(O)CN1CCC(N)=S
InChIInChI=1S/C8H16N2OS/c1-6-4-7(11)5-10(6)3-2-8(9)12/h6-7,11H,2-5H2,1H3,(H2,9,12)
InChIKeyQBOVQWCMYXTSOP-UHFFFAOYSA-N
MW188.30 g/mol
LogP0.12
Rot. Bonds3

About 3-(4-hydroxy-2-methylpyrrolidin-1-yl)propanethioamide

3-(4-hydroxy-2-methylpyrrolidin-1-yl)propanethioamide (PubChem CID 130863708) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is 3-(4-hydroxy-2-methylpyrrolidin-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(4-hydroxy-2-methylpyrrolidin-1-yl)propanethioamide
PubChem CID130863708
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC Name3-(4-hydroxy-2-methylpyrrolidin-1-yl)propanethioamide
SMILESCC1CC(O)CN1CCC(N)=S
InChIInChI=1S/C8H16N2OS/c1-6-4-7(11)5-10(6)3-2-8(9)12/h6-7,11H,2-5H2,1H3,(H2,9,12)
InChIKeyQBOVQWCMYXTSOP-UHFFFAOYSA-N
XLogP0.12
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 50.12
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-(2,5-dimethylmorpholin-4-yl)propanethioamide
CID 43544623
(3R,5S)-1-(2-methoxyethyl)-5-methylpyrrolidin-3-ol
CID 99995143
4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butanethioamide
CID 66055213
4-[(2S,4S)-4-hydroxy-2-methylpiperidin-1-yl]butan-2-one
CID 126987742
1-(cyclopentylmethyl)-5-methylpyrrolidin-3-ol
CID 127682151
(3S,5S)-1,5-dimethylpyrrolidin-3-ol
CID 59896080
2-amino-3-(4-hydroxy-2-methylpyrrolidin-1-yl)propanoic acid
CID 130805137
4-(2,3,5-trimethylpiperidin-1-yl)butanethioamide
CID 114593354
3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propanethioamide
CID 81464002
3-(3-methylpiperidin-1-yl)propanethioamide
CID 24690100
2,4-dimethyl-1-(3-methylbut-3-enyl)pyrrolidine
CID 126995396
1-[(6-chloropyridazin-3-yl)methyl]-5-methylpyrrolidin-3-ol
CID 130965134

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2-methylpyrrolidin-1-yl)propanethioamide?
The IUPAC name of 3-(4-hydroxy-2-methylpyrrolidin-1-yl)propanethioamide (CID 130863708) is 3-(4-hydroxy-2-methylpyrrolidin-1-yl)propanethioamide.
What is the SMILES notation for 3-(4-hydroxy-2-methylpyrrolidin-1-yl)propanethioamide?
The canonical SMILES for 3-(4-hydroxy-2-methylpyrrolidin-1-yl)propanethioamide is CC1CC(O)CN1CCC(N)=S.
What is the InChIKey of 3-(4-hydroxy-2-methylpyrrolidin-1-yl)propanethioamide?
The InChIKey is QBOVQWCMYXTSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS/c1-6-4-7(11)5-10(6)3-2-8(9)12/h6-7,11H,2-5H2,1H3,(H2,9,12).
What are the key properties of 3-(4-hydroxy-2-methylpyrrolidin-1-yl)propanethioamide?
3-(4-hydroxy-2-methylpyrrolidin-1-yl)propanethioamide has a molecular weight of 188.30 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2-methylpyrrolidin-1-yl)propanethioamide is sourced from PubChem (CID 130863708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).