2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3H-benzimidazol-5-amine

C15H15N3S — CID 28545864

IUPAC2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(-c3cc4c(s3)CCCC4)[nH]c2c1
InChIInChI=1S/C15H15N3S/c16-10-5-6-11-12(8-10)18-15(17-11)14-7-9-3-1-2-4-13(9)19-14/h5-8H,1-4,16H2,(H,17,18)
InChIKeyVJWJPGXLEANAJL-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.75
Rot. Bonds1

About 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3H-benzimidazol-5-amine

2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3H-benzimidazol-5-amine (PubChem CID 28545864) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3H-benzimidazol-5-amine
PubChem CID28545864
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC Name2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(-c3cc4c(s3)CCCC4)[nH]c2c1
InChIInChI=1S/C15H15N3S/c16-10-5-6-11-12(8-10)18-15(17-11)14-7-9-3-1-2-4-13(9)19-14/h5-8H,1-4,16H2,(H,17,18)
InChIKeyVJWJPGXLEANAJL-UHFFFAOYSA-N
XLogP3.75
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3H-benzimidazol-5-amine (CID 28545864) is 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3H-benzimidazol-5-amine is Nc1ccc2nc(-c3cc4c(s3)CCCC4)[nH]c2c1.
What is the InChIKey of 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3H-benzimidazol-5-amine?
The InChIKey is VJWJPGXLEANAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S/c16-10-5-6-11-12(8-10)18-15(17-11)14-7-9-3-1-2-4-13(9)19-14/h5-8H,1-4,16H2,(H,17,18).
What are the key properties of 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3H-benzimidazol-5-amine?
2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3H-benzimidazol-5-amine has a molecular weight of 269.37 g/mol, XLogP of 3.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 28545864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).