dibenzothiophene-2,3,7-triamine

C12H11N3S — CID 166974357

IUPACdibenzothiophene-2,3,7-triamine
SMILESNc1ccc2c(c1)sc1cc(N)c(N)cc12
InChIInChI=1S/C12H11N3S/c13-6-1-2-7-8-4-9(14)10(15)5-12(8)16-11(7)3-6/h1-5H,13-15H2
InChIKeyDJBCCAWCMCXDBM-UHFFFAOYSA-N
MW229.31 g/mol
LogP2.80
Rot. Bonds

About dibenzothiophene-2,3,7-triamine

dibenzothiophene-2,3,7-triamine (PubChem CID 166974357) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is dibenzothiophene-2,3,7-triamine.

Molecular Properties

Compound Namedibenzothiophene-2,3,7-triamine
PubChem CID166974357
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Namedibenzothiophene-2,3,7-triamine
SMILESNc1ccc2c(c1)sc1cc(N)c(N)cc12
InChIInChI=1S/C12H11N3S/c13-6-1-2-7-8-4-9(14)10(15)5-12(8)16-11(7)3-6/h1-5H,13-15H2
InChIKeyDJBCCAWCMCXDBM-UHFFFAOYSA-N
XLogP2.80
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.80
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 dibenzothiophene-2,3,7-triamine?
The IUPAC name of dibenzothiophene-2,3,7-triamine (CID 166974357) is dibenzothiophene-2,3,7-triamine.
What is the SMILES notation for dibenzothiophene-2,3,7-triamine?
The canonical SMILES for dibenzothiophene-2,3,7-triamine is Nc1ccc2c(c1)sc1cc(N)c(N)cc12.
What is the InChIKey of dibenzothiophene-2,3,7-triamine?
The InChIKey is DJBCCAWCMCXDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c13-6-1-2-7-8-4-9(14)10(15)5-12(8)16-11(7)3-6/h1-5H,13-15H2.
What are the key properties of dibenzothiophene-2,3,7-triamine?
dibenzothiophene-2,3,7-triamine has a molecular weight of 229.31 g/mol, XLogP of 2.80, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzothiophene-2,3,7-triamine is sourced from PubChem (CID 166974357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).