3-[(1-ethylpyrrolidin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione

C13H23N3S — CID 64863929

IUPAC3-[(1-ethylpyrrolidin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCCN1CCCC1Cn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C13H23N3S/c1-4-15-7-5-6-11(15)9-16-12(10(2)3)8-14-13(16)17/h8,10-11H,4-7,9H2,1-3H3,(H,14,17)
InChIKeyVQVDIHLNSRUDNN-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.15
Rot. Bonds4

About 3-[(1-ethylpyrrolidin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione

3-[(1-ethylpyrrolidin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64863929) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 3-[(1-ethylpyrrolidin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(1-ethylpyrrolidin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64863929
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name3-[(1-ethylpyrrolidin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCCN1CCCC1Cn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C13H23N3S/c1-4-15-7-5-6-11(15)9-16-12(10(2)3)8-14-13(16)17/h8,10-11H,4-7,9H2,1-3H3,(H,14,17)
InChIKeyVQVDIHLNSRUDNN-UHFFFAOYSA-N
XLogP3.15
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.15
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-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-[(1-ethylpyrrolidin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione (CID 64863929) is 3-[(1-ethylpyrrolidin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(1-ethylpyrrolidin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-[(1-ethylpyrrolidin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione is CCN1CCCC1Cn1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-[(1-ethylpyrrolidin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is VQVDIHLNSRUDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-4-15-7-5-6-11(15)9-16-12(10(2)3)8-14-13(16)17/h8,10-11H,4-7,9H2,1-3H3,(H,14,17).
What are the key properties of 3-[(1-ethylpyrrolidin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione?
3-[(1-ethylpyrrolidin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 253.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrrolidin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64863929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).