3-(1-ethylpiperidin-3-yl)-1H-imidazole-2-thione

C10H17N3S — CID 61480395

IUPAC3-(1-ethylpiperidin-3-yl)-1H-imidazole-2-thione
SMILESCCN1CCCC(n2cc[nH]c2=S)C1
InChIInChI=1S/C10H17N3S/c1-2-12-6-3-4-9(8-12)13-7-5-11-10(13)14/h5,7,9H,2-4,6,8H2,1H3,(H,11,14)
InChIKeyGFGZFSQVAVMMPY-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.20
Rot. Bonds2

About 3-(1-ethylpiperidin-3-yl)-1H-imidazole-2-thione

3-(1-ethylpiperidin-3-yl)-1H-imidazole-2-thione (PubChem CID 61480395) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 3-(1-ethylpiperidin-3-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1-ethylpiperidin-3-yl)-1H-imidazole-2-thione
PubChem CID61480395
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name3-(1-ethylpiperidin-3-yl)-1H-imidazole-2-thione
SMILESCCN1CCCC(n2cc[nH]c2=S)C1
InChIInChI=1S/C10H17N3S/c1-2-12-6-3-4-9(8-12)13-7-5-11-10(13)14/h5,7,9H,2-4,6,8H2,1H3,(H,11,14)
InChIKeyGFGZFSQVAVMMPY-UHFFFAOYSA-N
XLogP2.20
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpiperidin-3-yl)-1H-imidazole-2-thione?
The IUPAC name of 3-(1-ethylpiperidin-3-yl)-1H-imidazole-2-thione (CID 61480395) is 3-(1-ethylpiperidin-3-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1-ethylpiperidin-3-yl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(1-ethylpiperidin-3-yl)-1H-imidazole-2-thione is CCN1CCCC(n2cc[nH]c2=S)C1.
What is the InChIKey of 3-(1-ethylpiperidin-3-yl)-1H-imidazole-2-thione?
The InChIKey is GFGZFSQVAVMMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-2-12-6-3-4-9(8-12)13-7-5-11-10(13)14/h5,7,9H,2-4,6,8H2,1H3,(H,11,14).
What are the key properties of 3-(1-ethylpiperidin-3-yl)-1H-imidazole-2-thione?
3-(1-ethylpiperidin-3-yl)-1H-imidazole-2-thione has a molecular weight of 211.33 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpiperidin-3-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 61480395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).