4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamine

C8H12N2S — CID 21176148

IUPAC4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamine
SMILESNc1sc2c(c1N)CCCC2
InChIInChI=1S/C8H12N2S/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4,9-10H2
InChIKeyIXMPJWBEBDXXCO-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.79
Rot. Bonds

About 4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamine

4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamine (PubChem CID 21176148) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamine.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamine
PubChem CID21176148
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamine
SMILESNc1sc2c(c1N)CCCC2
InChIInChI=1S/C8H12N2S/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4,9-10H2
InChIKeyIXMPJWBEBDXXCO-UHFFFAOYSA-N
XLogP1.79
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamine?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamine (CID 21176148) is 4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamine.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamine?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamine is Nc1sc2c(c1N)CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamine?
The InChIKey is IXMPJWBEBDXXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4,9-10H2.
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamine?
4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamine has a molecular weight of 168.26 g/mol, XLogP of 1.79, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamine is sourced from PubChem (CID 21176148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).