2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanethioamide

C9H18N2OS — CID 62467912

IUPAC2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCCC1CCCO
InChIInChI=1S/C9H18N2OS/c10-9(13)7-11-5-1-3-8(11)4-2-6-12/h8,12H,1-7H2,(H2,10,13)
InChIKeyMPYJGQMKCQHBIT-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.51
Rot. Bonds5

About 2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanethioamide

2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanethioamide (PubChem CID 62467912) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanethioamide
PubChem CID62467912
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCCC1CCCO
InChIInChI=1S/C9H18N2OS/c10-9(13)7-11-5-1-3-8(11)4-2-6-12/h8,12H,1-7H2,(H2,10,13)
InChIKeyMPYJGQMKCQHBIT-UHFFFAOYSA-N
XLogP0.51
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.51
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-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanethioamide?
The IUPAC name of 2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanethioamide (CID 62467912) is 2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanethioamide?
The canonical SMILES for 2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanethioamide is NC(=S)CN1CCCC1CCCO.
What is the InChIKey of 2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanethioamide?
The InChIKey is MPYJGQMKCQHBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c10-9(13)7-11-5-1-3-8(11)4-2-6-12/h8,12H,1-7H2,(H2,10,13).
What are the key properties of 2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanethioamide?
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanethioamide has a molecular weight of 202.32 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanethioamide is sourced from PubChem (CID 62467912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).