4-(aminodiazenyl)cyclohexa-2,4-diene-1-thiol

C6H9N3S — CID 89408771

IUPAC4-(aminodiazenyl)cyclohexa-2,4-diene-1-thiol
SMILESN/N=N/C1=CCC(S)C=C1
InChIInChI=1S/C6H9N3S/c7-9-8-5-1-3-6(10)4-2-5/h1-3,6,10H,4H2,(H2,7,8)
InChIKeyORACHAJCCGVDIB-UHFFFAOYSA-N
MW155.23 g/mol
LogP1.45
Rot. Bonds1

About 4-(aminodiazenyl)cyclohexa-2,4-diene-1-thiol

4-(aminodiazenyl)cyclohexa-2,4-diene-1-thiol (PubChem CID 89408771) has the molecular formula C6H9N3S and a molecular weight of 155.23 g/mol. Its IUPAC name is 4-(aminodiazenyl)cyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name4-(aminodiazenyl)cyclohexa-2,4-diene-1-thiol
PubChem CID89408771
Molecular FormulaC6H9N3S
Molecular Weight155.23 g/mol
Exact Mass155.05
IUPAC Name4-(aminodiazenyl)cyclohexa-2,4-diene-1-thiol
SMILESN/N=N/C1=CCC(S)C=C1
InChIInChI=1S/C6H9N3S/c7-9-8-5-1-3-6(10)4-2-5/h1-3,6,10H,4H2,(H2,7,8)
InChIKeyORACHAJCCGVDIB-UHFFFAOYSA-N
XLogP1.45
TPSA50.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.23
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(aminodiazenyl)cyclohexa-2,4-diene-1-thiol?
The IUPAC name of 4-(aminodiazenyl)cyclohexa-2,4-diene-1-thiol (CID 89408771) is 4-(aminodiazenyl)cyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 4-(aminodiazenyl)cyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 4-(aminodiazenyl)cyclohexa-2,4-diene-1-thiol is N/N=N/C1=CCC(S)C=C1.
What is the InChIKey of 4-(aminodiazenyl)cyclohexa-2,4-diene-1-thiol?
The InChIKey is ORACHAJCCGVDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3S/c7-9-8-5-1-3-6(10)4-2-5/h1-3,6,10H,4H2,(H2,7,8).
What are the key properties of 4-(aminodiazenyl)cyclohexa-2,4-diene-1-thiol?
4-(aminodiazenyl)cyclohexa-2,4-diene-1-thiol has a molecular weight of 155.23 g/mol, XLogP of 1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminodiazenyl)cyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 89408771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).