2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazol-4-amine

C16H17N3S — CID 63694923

IUPAC2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazol-4-amine
SMILESNc1cccc2[nH]c(-c3cc4c(s3)CCCCC4)nc12
InChIInChI=1S/C16H17N3S/c17-11-6-4-7-12-15(11)19-16(18-12)14-9-10-5-2-1-3-8-13(10)20-14/h4,6-7,9H,1-3,5,8,17H2,(H,18,19)
InChIKeyJLUNCMNPYMDIPW-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.14
Rot. Bonds1

About 2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazol-4-amine

2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazol-4-amine (PubChem CID 63694923) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazol-4-amine.

Molecular Properties

Compound Name2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazol-4-amine
PubChem CID63694923
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazol-4-amine
SMILESNc1cccc2[nH]c(-c3cc4c(s3)CCCCC4)nc12
InChIInChI=1S/C16H17N3S/c17-11-6-4-7-12-15(11)19-16(18-12)14-9-10-5-2-1-3-8-13(10)20-14/h4,6-7,9H,1-3,5,8,17H2,(H,18,19)
InChIKeyJLUNCMNPYMDIPW-UHFFFAOYSA-N
XLogP4.14
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.14
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-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazol-4-amine?
The IUPAC name of 2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazol-4-amine (CID 63694923) is 2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazol-4-amine.
What is the SMILES notation for 2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazol-4-amine?
The canonical SMILES for 2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazol-4-amine is Nc1cccc2[nH]c(-c3cc4c(s3)CCCCC4)nc12.
What is the InChIKey of 2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazol-4-amine?
The InChIKey is JLUNCMNPYMDIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c17-11-6-4-7-12-15(11)19-16(18-12)14-9-10-5-2-1-3-8-13(10)20-14/h4,6-7,9H,1-3,5,8,17H2,(H,18,19).
What are the key properties of 2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazol-4-amine?
2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazol-4-amine has a molecular weight of 283.40 g/mol, XLogP of 4.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazol-4-amine is sourced from PubChem (CID 63694923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).