1-benzothiophene-2,5-diamine

C8H8N2S — CID 89101949

IUPAC1-benzothiophene-2,5-diamine
SMILESNc1ccc2sc(N)cc2c1
InChIInChI=1S/C8H8N2S/c9-6-1-2-7-5(3-6)4-8(10)11-7/h1-4H,9-10H2
InChIKeyWUQRXWQNYPQPIB-UHFFFAOYSA-N
MW164.23 g/mol
LogP2.07
Rot. Bonds

About 1-benzothiophene-2,5-diamine

1-benzothiophene-2,5-diamine (PubChem CID 89101949) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 1-benzothiophene-2,5-diamine.

Molecular Properties

Compound Name1-benzothiophene-2,5-diamine
PubChem CID89101949
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC Name1-benzothiophene-2,5-diamine
SMILESNc1ccc2sc(N)cc2c1
InChIInChI=1S/C8H8N2S/c9-6-1-2-7-5(3-6)4-8(10)11-7/h1-4H,9-10H2
InChIKeyWUQRXWQNYPQPIB-UHFFFAOYSA-N
XLogP2.07
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 52.07
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 1-benzothiophene-2,5-diamine?
The IUPAC name of 1-benzothiophene-2,5-diamine (CID 89101949) is 1-benzothiophene-2,5-diamine.
What is the SMILES notation for 1-benzothiophene-2,5-diamine?
The canonical SMILES for 1-benzothiophene-2,5-diamine is Nc1ccc2sc(N)cc2c1.
What is the InChIKey of 1-benzothiophene-2,5-diamine?
The InChIKey is WUQRXWQNYPQPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S/c9-6-1-2-7-5(3-6)4-8(10)11-7/h1-4H,9-10H2.
What are the key properties of 1-benzothiophene-2,5-diamine?
1-benzothiophene-2,5-diamine has a molecular weight of 164.23 g/mol, XLogP of 2.07, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene-2,5-diamine is sourced from PubChem (CID 89101949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).