4-pyrrolidin-1-ylbutanethioamide

C8H16N2S — CID 18941013

IUPAC4-pyrrolidin-1-ylbutanethioamide
SMILESNC(=S)CCCN1CCCC1
InChIInChI=1S/C8H16N2S/c9-8(11)4-3-7-10-5-1-2-6-10/h1-7H2,(H2,9,11)
InChIKeyFKJGLGUIJPDWRM-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.15
Rot. Bonds4

About 4-pyrrolidin-1-ylbutanethioamide

4-pyrrolidin-1-ylbutanethioamide (PubChem CID 18941013) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 4-pyrrolidin-1-ylbutanethioamide.

Molecular Properties

Compound Name4-pyrrolidin-1-ylbutanethioamide
PubChem CID18941013
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name4-pyrrolidin-1-ylbutanethioamide
SMILESNC(=S)CCCN1CCCC1
InChIInChI=1S/C8H16N2S/c9-8(11)4-3-7-10-5-1-2-6-10/h1-7H2,(H2,9,11)
InChIKeyFKJGLGUIJPDWRM-UHFFFAOYSA-N
XLogP1.15
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(azepan-1-yl)propanethioamide
CID 24698723
4-[4-(cyclopropylmethyl)piperazin-1-yl]butanethioamide
CID 61441588
4-(4-acetylpiperazin-1-yl)butanethioamide
CID 24700662
4-[3-(hydroxymethyl)piperidin-1-yl]butanethioamide
CID 43590304
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanethioamide
CID 63150660
11-pyrrolidin-1-ylundecanamide
CID 175975624
4-(azocan-1-yl)-N'-hydroxybutanimidamide
CID 43211911
3-(4-methyl-1,4-diazepan-1-yl)propanethioamide
CID 28745025
3-(1,4-diazepan-1-yl)propanethioamide
CID 82162725
1-(5-amino-5-sulfanylidenepentyl)-N-methylpiperidine-4-carboxamide
CID 54967141
2-(azepan-1-yl)ethanethioamide
CID 24695498
N'-hydroxy-1-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboximidamide
CID 77041359

Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-ylbutanethioamide?
The IUPAC name of 4-pyrrolidin-1-ylbutanethioamide (CID 18941013) is 4-pyrrolidin-1-ylbutanethioamide.
What is the SMILES notation for 4-pyrrolidin-1-ylbutanethioamide?
The canonical SMILES for 4-pyrrolidin-1-ylbutanethioamide is NC(=S)CCCN1CCCC1.
What is the InChIKey of 4-pyrrolidin-1-ylbutanethioamide?
The InChIKey is FKJGLGUIJPDWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c9-8(11)4-3-7-10-5-1-2-6-10/h1-7H2,(H2,9,11).
What are the key properties of 4-pyrrolidin-1-ylbutanethioamide?
4-pyrrolidin-1-ylbutanethioamide has a molecular weight of 172.30 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-ylbutanethioamide is sourced from PubChem (CID 18941013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).