3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione

C9H15N3S — CID 83435603

IUPAC3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione
SMILESNCCn1c2c([nH]c1=S)CCCC2
InChIInChI=1S/C9H15N3S/c10-5-6-12-8-4-2-1-3-7(8)11-9(12)13/h1-6,10H2,(H,11,13)
InChIKeyXCBZAISUSDGPNF-UHFFFAOYSA-N
MW197.31 g/mol
LogP1.38
Rot. Bonds2

About 3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione

3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione (PubChem CID 83435603) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione
PubChem CID83435603
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione
SMILESNCCn1c2c([nH]c1=S)CCCC2
InChIInChI=1S/C9H15N3S/c10-5-6-12-8-4-2-1-3-7(8)11-9(12)13/h1-6,10H2,(H,11,13)
InChIKeyXCBZAISUSDGPNF-UHFFFAOYSA-N
XLogP1.38
TPSA46.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 51.38
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)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione (CID 83435603) is 3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione is NCCn1c2c([nH]c1=S)CCCC2.
What is the InChIKey of 3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione?
The InChIKey is XCBZAISUSDGPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c10-5-6-12-8-4-2-1-3-7(8)11-9(12)13/h1-6,10H2,(H,11,13).
What are the key properties of 3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione?
3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione has a molecular weight of 197.31 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione is sourced from PubChem (CID 83435603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).