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

C9H16N4S — CID 83436464

IUPAC6-amino-3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione
SMILESNCCn1c2c([nH]c1=S)CC(N)CC2
InChIInChI=1S/C9H16N4S/c10-3-4-13-8-2-1-6(11)5-7(8)12-9(13)14/h6H,1-5,10-11H2,(H,12,14)
InChIKeyLUHWUJQQGQVNAO-UHFFFAOYSA-N
MW212.32 g/mol
LogP0.32
Rot. Bonds2

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

6-amino-3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione (PubChem CID 83436464) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 6-amino-3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-amino-3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione
PubChem CID83436464
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name6-amino-3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione
SMILESNCCn1c2c([nH]c1=S)CC(N)CC2
InChIInChI=1S/C9H16N4S/c10-3-4-13-8-2-1-6(11)5-7(8)12-9(13)14/h6H,1-5,10-11H2,(H,12,14)
InChIKeyLUHWUJQQGQVNAO-UHFFFAOYSA-N
XLogP0.32
TPSA72.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 6-amino-3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione?
The IUPAC name of 6-amino-3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione (CID 83436464) is 6-amino-3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-amino-3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-amino-3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione is NCCn1c2c([nH]c1=S)CC(N)CC2.
What is the InChIKey of 6-amino-3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione?
The InChIKey is LUHWUJQQGQVNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c10-3-4-13-8-2-1-6(11)5-7(8)12-9(13)14/h6H,1-5,10-11H2,(H,12,14).
What are the key properties of 6-amino-3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione?
6-amino-3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione has a molecular weight of 212.32 g/mol, XLogP of 0.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(2-aminoethyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione is sourced from PubChem (CID 83436464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).