2,4-diaminobenzene-1,3,5-trithiol

C6H8N2S3 — CID 130017911

IUPAC2,4-diaminobenzene-1,3,5-trithiol
SMILESNc1c(S)cc(S)c(N)c1S
InChIInChI=1S/C6H8N2S3/c7-4-2(9)1-3(10)5(8)6(4)11/h1,9-11H,7-8H2
InChIKeyOVYPLTKHRNBJMW-UHFFFAOYSA-N
MW204.34 g/mol
LogP1.72
Rot. Bonds

About 2,4-diaminobenzene-1,3,5-trithiol

2,4-diaminobenzene-1,3,5-trithiol (PubChem CID 130017911) has the molecular formula C6H8N2S3 and a molecular weight of 204.34 g/mol. Its IUPAC name is 2,4-diaminobenzene-1,3,5-trithiol.

Molecular Properties

Compound Name2,4-diaminobenzene-1,3,5-trithiol
PubChem CID130017911
Molecular FormulaC6H8N2S3
Molecular Weight204.34 g/mol
Exact Mass203.98
IUPAC Name2,4-diaminobenzene-1,3,5-trithiol
SMILESNc1c(S)cc(S)c(N)c1S
InChIInChI=1S/C6H8N2S3/c7-4-2(9)1-3(10)5(8)6(4)11/h1,9-11H,7-8H2
InChIKeyOVYPLTKHRNBJMW-UHFFFAOYSA-N
XLogP1.72
TPSA52.04 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 51.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-diaminobenzene-1,3,5-trithiol?
The IUPAC name of 2,4-diaminobenzene-1,3,5-trithiol (CID 130017911) is 2,4-diaminobenzene-1,3,5-trithiol.
What is the SMILES notation for 2,4-diaminobenzene-1,3,5-trithiol?
The canonical SMILES for 2,4-diaminobenzene-1,3,5-trithiol is Nc1c(S)cc(S)c(N)c1S.
What is the InChIKey of 2,4-diaminobenzene-1,3,5-trithiol?
The InChIKey is OVYPLTKHRNBJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2S3/c7-4-2(9)1-3(10)5(8)6(4)11/h1,9-11H,7-8H2.
What are the key properties of 2,4-diaminobenzene-1,3,5-trithiol?
2,4-diaminobenzene-1,3,5-trithiol has a molecular weight of 204.34 g/mol, XLogP of 1.72, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diaminobenzene-1,3,5-trithiol is sourced from PubChem (CID 130017911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).