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

C9H15N3S — CID 106019330

IUPAC3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazole-2-thione
SMILESCN1CCCC1Cn1cc[nH]c1=S
InChIInChI=1S/C9H15N3S/c1-11-5-2-3-8(11)7-12-6-4-10-9(12)13/h4,6,8H,2-3,5,7H2,1H3,(H,10,13)
InChIKeyJHUQLZKNMVCNIJ-UHFFFAOYSA-N
MW197.31 g/mol
LogP1.64
Rot. Bonds2

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

3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazole-2-thione (PubChem CID 106019330) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazole-2-thione
PubChem CID106019330
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazole-2-thione
SMILESCN1CCCC1Cn1cc[nH]c1=S
InChIInChI=1S/C9H15N3S/c1-11-5-2-3-8(11)7-12-6-4-10-9(12)13/h4,6,8H,2-3,5,7H2,1H3,(H,10,13)
InChIKeyJHUQLZKNMVCNIJ-UHFFFAOYSA-N
XLogP1.64
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 51.64
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-methylpyrrolidin-2-yl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazole-2-thione (CID 106019330) is 3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazole-2-thione is CN1CCCC1Cn1cc[nH]c1=S.
What is the InChIKey of 3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazole-2-thione?
The InChIKey is JHUQLZKNMVCNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-11-5-2-3-8(11)7-12-6-4-10-9(12)13/h4,6,8H,2-3,5,7H2,1H3,(H,10,13).
What are the key properties of 3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazole-2-thione?
3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazole-2-thione has a molecular weight of 197.31 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrolidin-2-yl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 106019330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).