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

C10H17N3S — CID 83435613

IUPAC3-(3-aminopropyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione
SMILESNCCCn1c2c([nH]c1=S)CCCC2
InChIInChI=1S/C10H17N3S/c11-6-3-7-13-9-5-2-1-4-8(9)12-10(13)14/h1-7,11H2,(H,12,14)
InChIKeyAFKHGBZVNKYTNQ-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.77
Rot. Bonds3

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

3-(3-aminopropyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione (PubChem CID 83435613) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 3-(3-aminopropyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-aminopropyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione
PubChem CID83435613
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name3-(3-aminopropyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione
SMILESNCCCn1c2c([nH]c1=S)CCCC2
InChIInChI=1S/C10H17N3S/c11-6-3-7-13-9-5-2-1-4-8(9)12-10(13)14/h1-7,11H2,(H,12,14)
InChIKeyAFKHGBZVNKYTNQ-UHFFFAOYSA-N
XLogP1.77
TPSA46.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.77
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-(3-aminopropyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-aminopropyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione (CID 83435613) is 3-(3-aminopropyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-aminopropyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-aminopropyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione is NCCCn1c2c([nH]c1=S)CCCC2.
What is the InChIKey of 3-(3-aminopropyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione?
The InChIKey is AFKHGBZVNKYTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c11-6-3-7-13-9-5-2-1-4-8(9)12-10(13)14/h1-7,11H2,(H,12,14).
What are the key properties of 3-(3-aminopropyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione?
3-(3-aminopropyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione has a molecular weight of 211.33 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione is sourced from PubChem (CID 83435613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).