3-[(1-ethylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione

C10H17N3S — CID 60857051

IUPAC3-[(1-ethylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione
SMILESCCN1CCC(Cn2cc[nH]c2=S)C1
InChIInChI=1S/C10H17N3S/c1-2-12-5-3-9(7-12)8-13-6-4-11-10(13)14/h4,6,9H,2-3,5,7-8H2,1H3,(H,11,14)
InChIKeyJPJJXAPSSSQSPK-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.89
Rot. Bonds3

About 3-[(1-ethylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione

3-[(1-ethylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione (PubChem CID 60857051) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 3-[(1-ethylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(1-ethylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione
PubChem CID60857051
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name3-[(1-ethylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione
SMILESCCN1CCC(Cn2cc[nH]c2=S)C1
InChIInChI=1S/C10H17N3S/c1-2-12-5-3-9(7-12)8-13-6-4-11-10(13)14/h4,6,9H,2-3,5,7-8H2,1H3,(H,11,14)
InChIKeyJPJJXAPSSSQSPK-UHFFFAOYSA-N
XLogP1.89
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
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 3-[(1-ethylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[(1-ethylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione (CID 60857051) is 3-[(1-ethylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(1-ethylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[(1-ethylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione is CCN1CCC(Cn2cc[nH]c2=S)C1.
What is the InChIKey of 3-[(1-ethylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione?
The InChIKey is JPJJXAPSSSQSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-2-12-5-3-9(7-12)8-13-6-4-11-10(13)14/h4,6,9H,2-3,5,7-8H2,1H3,(H,11,14).
What are the key properties of 3-[(1-ethylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione?
3-[(1-ethylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione has a molecular weight of 211.33 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 60857051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).