1-benzothiophene-3,4,6-triamine

C8H9N3S — CID 130971655

IUPAC1-benzothiophene-3,4,6-triamine
SMILESNc1cc(N)c2c(N)csc2c1
InChIInChI=1S/C8H9N3S/c9-4-1-5(10)8-6(11)3-12-7(8)2-4/h1-3H,9-11H2
InChIKeyQUELXPNCCRJNRO-UHFFFAOYSA-N
MW179.25 g/mol
LogP1.65
Rot. Bonds

About 1-benzothiophene-3,4,6-triamine

1-benzothiophene-3,4,6-triamine (PubChem CID 130971655) has the molecular formula C8H9N3S and a molecular weight of 179.25 g/mol. Its IUPAC name is 1-benzothiophene-3,4,6-triamine.

Molecular Properties

Compound Name1-benzothiophene-3,4,6-triamine
PubChem CID130971655
Molecular FormulaC8H9N3S
Molecular Weight179.25 g/mol
Exact Mass179.05
IUPAC Name1-benzothiophene-3,4,6-triamine
SMILESNc1cc(N)c2c(N)csc2c1
InChIInChI=1S/C8H9N3S/c9-4-1-5(10)8-6(11)3-12-7(8)2-4/h1-3H,9-11H2
InChIKeyQUELXPNCCRJNRO-UHFFFAOYSA-N
XLogP1.65
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-3,4,6-triamine?
The IUPAC name of 1-benzothiophene-3,4,6-triamine (CID 130971655) is 1-benzothiophene-3,4,6-triamine.
What is the SMILES notation for 1-benzothiophene-3,4,6-triamine?
The canonical SMILES for 1-benzothiophene-3,4,6-triamine is Nc1cc(N)c2c(N)csc2c1.
What is the InChIKey of 1-benzothiophene-3,4,6-triamine?
The InChIKey is QUELXPNCCRJNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S/c9-4-1-5(10)8-6(11)3-12-7(8)2-4/h1-3H,9-11H2.
What are the key properties of 1-benzothiophene-3,4,6-triamine?
1-benzothiophene-3,4,6-triamine has a molecular weight of 179.25 g/mol, XLogP of 1.65, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene-3,4,6-triamine is sourced from PubChem (CID 130971655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).