5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]pentanethioamide

C12H24N2OS — CID 62466843

IUPAC5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]pentanethioamide
SMILESNC(=S)CCCCN1CCCC1CCCO
InChIInChI=1S/C12H24N2OS/c13-12(16)7-1-2-8-14-9-3-5-11(14)6-4-10-15/h11,15H,1-10H2,(H2,13,16)
InChIKeyLJGXQOOQEPCMPJ-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.68
Rot. Bonds8

About 5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]pentanethioamide

5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]pentanethioamide (PubChem CID 62466843) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]pentanethioamide.

Molecular Properties

Compound Name5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]pentanethioamide
PubChem CID62466843
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]pentanethioamide
SMILESNC(=S)CCCCN1CCCC1CCCO
InChIInChI=1S/C12H24N2OS/c13-12(16)7-1-2-8-14-9-3-5-11(14)6-4-10-15/h11,15H,1-10H2,(H2,13,16)
InChIKeyLJGXQOOQEPCMPJ-UHFFFAOYSA-N
XLogP1.68
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]pentanethioamide?
The IUPAC name of 5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]pentanethioamide (CID 62466843) is 5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]pentanethioamide.
What is the SMILES notation for 5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]pentanethioamide?
The canonical SMILES for 5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]pentanethioamide is NC(=S)CCCCN1CCCC1CCCO.
What is the InChIKey of 5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]pentanethioamide?
The InChIKey is LJGXQOOQEPCMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c13-12(16)7-1-2-8-14-9-3-5-11(14)6-4-10-15/h11,15H,1-10H2,(H2,13,16).
What are the key properties of 5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]pentanethioamide?
5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]pentanethioamide has a molecular weight of 244.40 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]pentanethioamide is sourced from PubChem (CID 62466843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).