3-(2-aminoethyl)-1H-imidazole-2-thione

C5H9N3S — CID 144649302

IUPAC3-(2-aminoethyl)-1H-imidazole-2-thione
SMILESNCCn1cc[nH]c1=S
InChIInChI=1S/C5H9N3S/c6-1-3-8-4-2-7-5(8)9/h2,4H,1,3,6H2,(H,7,9)
InChIKeyKJRUVMZGYDCNTM-UHFFFAOYSA-N
MW143.22 g/mol
LogP0.50
Rot. Bonds2

About 3-(2-aminoethyl)-1H-imidazole-2-thione

3-(2-aminoethyl)-1H-imidazole-2-thione (PubChem CID 144649302) has the molecular formula C5H9N3S and a molecular weight of 143.22 g/mol. Its IUPAC name is 3-(2-aminoethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-aminoethyl)-1H-imidazole-2-thione
PubChem CID144649302
Molecular FormulaC5H9N3S
Molecular Weight143.22 g/mol
Exact Mass143.05
IUPAC Name3-(2-aminoethyl)-1H-imidazole-2-thione
SMILESNCCn1cc[nH]c1=S
InChIInChI=1S/C5H9N3S/c6-1-3-8-4-2-7-5(8)9/h2,4H,1,3,6H2,(H,7,9)
InChIKeyKJRUVMZGYDCNTM-UHFFFAOYSA-N
XLogP0.50
TPSA46.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.22
LogP ≤ 50.50
H-Bond Donors ≤ 52
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-(2-aminoethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2-aminoethyl)-1H-imidazole-2-thione (CID 144649302) is 3-(2-aminoethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-aminoethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-aminoethyl)-1H-imidazole-2-thione is NCCn1cc[nH]c1=S.
What is the InChIKey of 3-(2-aminoethyl)-1H-imidazole-2-thione?
The InChIKey is KJRUVMZGYDCNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3S/c6-1-3-8-4-2-7-5(8)9/h2,4H,1,3,6H2,(H,7,9).
What are the key properties of 3-(2-aminoethyl)-1H-imidazole-2-thione?
3-(2-aminoethyl)-1H-imidazole-2-thione has a molecular weight of 143.22 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 144649302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).