3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropanethioamide

C10H18N2O2S — CID 114797653

IUPAC3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropanethioamide
SMILESCC(C(=O)N1CCC(CCO)C1)C(N)=S
InChIInChI=1S/C10H18N2O2S/c1-7(9(11)15)10(14)12-4-2-8(6-12)3-5-13/h7-8,13H,2-6H2,1H3,(H2,11,15)
InChIKeyVJVKAVYHZLITFQ-UHFFFAOYSA-N
MW230.33 g/mol
LogP0.14
Rot. Bonds4

About 3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropanethioamide

3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropanethioamide (PubChem CID 114797653) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is 3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropanethioamide.

Molecular Properties

Compound Name3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropanethioamide
PubChem CID114797653
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Name3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropanethioamide
SMILESCC(C(=O)N1CCC(CCO)C1)C(N)=S
InChIInChI=1S/C10H18N2O2S/c1-7(9(11)15)10(14)12-4-2-8(6-12)3-5-13/h7-8,13H,2-6H2,1H3,(H2,11,15)
InChIKeyVJVKAVYHZLITFQ-UHFFFAOYSA-N
XLogP0.14
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 50.14
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

1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methyl-2-sulfanylbutan-1-one
CID 107036526
4-amino-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]pentan-1-one
CID 114797469
2-methyl-3-oxo-3-(3-propylpyrrolidin-1-yl)propanoic acid
CID 114898961
1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 121200732
2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide
CID 112625450
3-(3-fluoropiperidin-1-yl)-2-methyl-3-oxopropanethioamide
CID 164657894
2-amino-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-5-methoxypentan-1-one
CID 114797556
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoacetic acid
CID 104767982
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 113268931
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanethioamide
CID 64596894
(2S)-2-amino-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 129393084
4-[3-(2-hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid
CID 107214215

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropanethioamide?
The IUPAC name of 3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropanethioamide (CID 114797653) is 3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropanethioamide.
What is the SMILES notation for 3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropanethioamide?
The canonical SMILES for 3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropanethioamide is CC(C(=O)N1CCC(CCO)C1)C(N)=S.
What is the InChIKey of 3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropanethioamide?
The InChIKey is VJVKAVYHZLITFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-7(9(11)15)10(14)12-4-2-8(6-12)3-5-13/h7-8,13H,2-6H2,1H3,(H2,11,15).
What are the key properties of 3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropanethioamide?
3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropanethioamide has a molecular weight of 230.33 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropanethioamide is sourced from PubChem (CID 114797653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).