2,4,5-triaminobenzenethiol

C6H9N3S — CID 67981805

IUPAC2,4,5-triaminobenzenethiol
SMILESNc1cc(N)c(S)cc1N
InChIInChI=1S/C6H9N3S/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H,7-9H2
InChIKeyJDEGCXMFBGPEGS-UHFFFAOYSA-N
MW155.23 g/mol
LogP0.72
Rot. Bonds

About 2,4,5-triaminobenzenethiol

2,4,5-triaminobenzenethiol (PubChem CID 67981805) has the molecular formula C6H9N3S and a molecular weight of 155.23 g/mol. Its IUPAC name is 2,4,5-triaminobenzenethiol.

Molecular Properties

Compound Name2,4,5-triaminobenzenethiol
PubChem CID67981805
Molecular FormulaC6H9N3S
Molecular Weight155.23 g/mol
Exact Mass155.05
IUPAC Name2,4,5-triaminobenzenethiol
SMILESNc1cc(N)c(S)cc1N
InChIInChI=1S/C6H9N3S/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H,7-9H2
InChIKeyJDEGCXMFBGPEGS-UHFFFAOYSA-N
XLogP0.72
TPSA78.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.23
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-triaminobenzenethiol?
The IUPAC name of 2,4,5-triaminobenzenethiol (CID 67981805) is 2,4,5-triaminobenzenethiol.
What is the SMILES notation for 2,4,5-triaminobenzenethiol?
The canonical SMILES for 2,4,5-triaminobenzenethiol is Nc1cc(N)c(S)cc1N.
What is the InChIKey of 2,4,5-triaminobenzenethiol?
The InChIKey is JDEGCXMFBGPEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3S/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H,7-9H2.
What are the key properties of 2,4,5-triaminobenzenethiol?
2,4,5-triaminobenzenethiol has a molecular weight of 155.23 g/mol, XLogP of 0.72, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-triaminobenzenethiol is sourced from PubChem (CID 67981805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).