2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide

C10H18N2O2S — CID 112625450

IUPAC2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide
SMILESCCC(C(=O)N1CCC(CO)C1)C(N)=S
InChIInChI=1S/C10H18N2O2S/c1-2-8(9(11)15)10(14)12-4-3-7(5-12)6-13/h7-8,13H,2-6H2,1H3,(H2,11,15)
InChIKeyLPDOUUUOGCNLBV-UHFFFAOYSA-N
MW230.33 g/mol
LogP0.14
Rot. Bonds4

About 2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide

2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide (PubChem CID 112625450) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide
PubChem CID112625450
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Name2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide
SMILESCCC(C(=O)N1CCC(CO)C1)C(N)=S
InChIInChI=1S/C10H18N2O2S/c1-2-8(9(11)15)10(14)12-4-3-7(5-12)6-13/h7-8,13H,2-6H2,1H3,(H2,11,15)
InChIKeyLPDOUUUOGCNLBV-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide?
The IUPAC name of 2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide (CID 112625450) is 2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide.
What is the SMILES notation for 2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide?
The canonical SMILES for 2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide is CCC(C(=O)N1CCC(CO)C1)C(N)=S.
What is the InChIKey of 2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide?
The InChIKey is LPDOUUUOGCNLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-2-8(9(11)15)10(14)12-4-3-7(5-12)6-13/h7-8,13H,2-6H2,1H3,(H2,11,15).
What are the key properties of 2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide?
2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide 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 2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide is sourced from PubChem (CID 112625450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).