5-iodo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazol-2-amine

C15H14IN3S — CID 66080019

IUPAC5-iodo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazol-2-amine
SMILESNc1nc2cc(I)ccc2n1C1CCCc2sccc21
InChIInChI=1S/C15H14IN3S/c16-9-4-5-13-11(8-9)18-15(17)19(13)12-2-1-3-14-10(12)6-7-20-14/h4-8,12H,1-3H2,(H2,17,18)
InChIKeyYOWUQWIOGKTEAL-UHFFFAOYSA-N
MW395.27 g/mol
LogP4.21
Rot. Bonds1

About 5-iodo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazol-2-amine

5-iodo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazol-2-amine (PubChem CID 66080019) has the molecular formula C15H14IN3S and a molecular weight of 395.27 g/mol. Its IUPAC name is 5-iodo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazol-2-amine.

Molecular Properties

Compound Name5-iodo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazol-2-amine
PubChem CID66080019
Molecular FormulaC15H14IN3S
Molecular Weight395.27 g/mol
Exact Mass395.00
IUPAC Name5-iodo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazol-2-amine
SMILESNc1nc2cc(I)ccc2n1C1CCCc2sccc21
InChIInChI=1S/C15H14IN3S/c16-9-4-5-13-11(8-9)18-15(17)19(13)12-2-1-3-14-10(12)6-7-20-14/h4-8,12H,1-3H2,(H2,17,18)
InChIKeyYOWUQWIOGKTEAL-UHFFFAOYSA-N
XLogP4.21
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazol-2-amine?
The IUPAC name of 5-iodo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazol-2-amine (CID 66080019) is 5-iodo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazol-2-amine.
What is the SMILES notation for 5-iodo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazol-2-amine?
The canonical SMILES for 5-iodo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazol-2-amine is Nc1nc2cc(I)ccc2n1C1CCCc2sccc21.
What is the InChIKey of 5-iodo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazol-2-amine?
The InChIKey is YOWUQWIOGKTEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14IN3S/c16-9-4-5-13-11(8-9)18-15(17)19(13)12-2-1-3-14-10(12)6-7-20-14/h4-8,12H,1-3H2,(H2,17,18).
What are the key properties of 5-iodo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazol-2-amine?
5-iodo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazol-2-amine has a molecular weight of 395.27 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazol-2-amine is sourced from PubChem (CID 66080019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).