3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-imidazole-2-thione

C10H17N3S — CID 61474736

IUPAC3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-imidazole-2-thione
SMILESCC(CN1CCCC1)n1cc[nH]c1=S
InChIInChI=1S/C10H17N3S/c1-9(8-12-5-2-3-6-12)13-7-4-11-10(13)14/h4,7,9H,2-3,5-6,8H2,1H3,(H,11,14)
InChIKeyLIJSFPKPQKAOBR-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.20
Rot. Bonds3

About 3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-imidazole-2-thione

3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-imidazole-2-thione (PubChem CID 61474736) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-imidazole-2-thione
PubChem CID61474736
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-imidazole-2-thione
SMILESCC(CN1CCCC1)n1cc[nH]c1=S
InChIInChI=1S/C10H17N3S/c1-9(8-12-5-2-3-6-12)13-7-4-11-10(13)14/h4,7,9H,2-3,5-6,8H2,1H3,(H,11,14)
InChIKeyLIJSFPKPQKAOBR-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-2H-imidazole-2-thiol
CID 141156148
1-ethyl-3-[(3R)-pyrrolidin-3-yl]-2H-imidazole
CID 141450733
3-[(1-ethylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione
CID 60857051
3-(1-methylpyrrolidin-3-yl)-1H-imidazole-2-thione
CID 61465194
3-(1-ethylpiperidin-3-yl)-1H-imidazole-2-thione
CID 61480395
3-[1-(dimethylamino)-3-methylbutan-2-yl]-1H-imidazole-2-thione
CID 61480438
3-(1-piperidin-1-ylpropan-2-yl)-1H-imidazole-2-thione
CID 61500023
3-[4-(dimethylamino)butan-2-yl]-1H-imidazole-2-thione
CID 61512376
3-(1-cyclopropylpyrrolidin-3-yl)-1H-imidazole-2-thione
CID 61849020
3-(2-piperidin-1-ylpropyl)-1H-imidazole-2-thione
CID 61862484
3-[2-(dimethylamino)propyl]-1H-imidazole-2-thione
CID 61882592
3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione
CID 61895084

Frequently Asked Questions

What is the IUPAC name of 3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-imidazole-2-thione?
The IUPAC name of 3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-imidazole-2-thione (CID 61474736) is 3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-imidazole-2-thione is CC(CN1CCCC1)n1cc[nH]c1=S.
What is the InChIKey of 3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-imidazole-2-thione?
The InChIKey is LIJSFPKPQKAOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-9(8-12-5-2-3-6-12)13-7-4-11-10(13)14/h4,7,9H,2-3,5-6,8H2,1H3,(H,11,14).
What are the key properties of 3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-imidazole-2-thione?
3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-imidazole-2-thione has a molecular weight of 211.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 61474736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).