2-(3-methylpyrrolidin-1-yl)ethanethioamide

C7H14N2S — CID 61224229

IUPAC2-(3-methylpyrrolidin-1-yl)ethanethioamide
SMILESCC1CCN(CC(N)=S)C1
InChIInChI=1S/C7H14N2S/c1-6-2-3-9(4-6)5-7(8)10/h6H,2-5H2,1H3,(H2,8,10)
InChIKeyIFKGXKKKGXAOIN-UHFFFAOYSA-N
MW158.27 g/mol
LogP0.61
Rot. Bonds2

About 2-(3-methylpyrrolidin-1-yl)ethanethioamide

2-(3-methylpyrrolidin-1-yl)ethanethioamide (PubChem CID 61224229) has the molecular formula C7H14N2S and a molecular weight of 158.27 g/mol. Its IUPAC name is 2-(3-methylpyrrolidin-1-yl)ethanethioamide.

Molecular Properties

Compound Name2-(3-methylpyrrolidin-1-yl)ethanethioamide
PubChem CID61224229
Molecular FormulaC7H14N2S
Molecular Weight158.27 g/mol
Exact Mass158.09
IUPAC Name2-(3-methylpyrrolidin-1-yl)ethanethioamide
SMILESCC1CCN(CC(N)=S)C1
InChIInChI=1S/C7H14N2S/c1-6-2-3-9(4-6)5-7(8)10/h6H,2-5H2,1H3,(H2,8,10)
InChIKeyIFKGXKKKGXAOIN-UHFFFAOYSA-N
XLogP0.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 50.61
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

ethane;2-(3-methylpyrrolidin-1-yl)acetic acid
CID 143851762
3-(3-methylpiperidin-1-yl)propanethioamide
CID 24690100
1-(3-methylpyrrolidin-1-yl)but-3-en-2-one
CID 167082770
4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 61227184
2-(3-methylpyrrolidin-1-yl)ethanol
CID 22706983
CID 23403793
CID 23403793
ethane;1-ethyl-3-methylpyrrolidine
CID 90936593
2-[(3-methylpyrrolidin-1-yl)methyl]cyclohexan-1-amine
CID 62615480
1-(cyclopropylmethyl)-3-methylpyrrolidine
CID 66698418
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanethioamide
CID 81465494
1-[2-(3-methylpyrrolidin-1-yl)ethyl]piperidin-4-amine
CID 79328360
2-(3-methylpyrrolidin-1-yl)-1-piperazin-1-ylethanone
CID 61226175

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpyrrolidin-1-yl)ethanethioamide?
The IUPAC name of 2-(3-methylpyrrolidin-1-yl)ethanethioamide (CID 61224229) is 2-(3-methylpyrrolidin-1-yl)ethanethioamide.
What is the SMILES notation for 2-(3-methylpyrrolidin-1-yl)ethanethioamide?
The canonical SMILES for 2-(3-methylpyrrolidin-1-yl)ethanethioamide is CC1CCN(CC(N)=S)C1.
What is the InChIKey of 2-(3-methylpyrrolidin-1-yl)ethanethioamide?
The InChIKey is IFKGXKKKGXAOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2S/c1-6-2-3-9(4-6)5-7(8)10/h6H,2-5H2,1H3,(H2,8,10).
What are the key properties of 2-(3-methylpyrrolidin-1-yl)ethanethioamide?
2-(3-methylpyrrolidin-1-yl)ethanethioamide has a molecular weight of 158.27 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyrrolidin-1-yl)ethanethioamide is sourced from PubChem (CID 61224229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).