2-[[phenyl(phenyldiazenyl)methyl]diazenyl]benzenethiol

C19H16N4S — CID 136638028

IUPAC2-[[phenyl(phenyldiazenyl)methyl]diazenyl]benzenethiol
SMILESSc1ccccc1/N=N/C(/N=N/c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16N4S/c24-18-14-8-7-13-17(18)21-23-19(15-9-3-1-4-10-15)22-20-16-11-5-2-6-12-16/h1-14,19,24H/b22-20+,23-21+
InChIKeyANPOKKOJKJXZGP-DQPVQCHKSA-N
MW332.43 g/mol
LogP6.54
Rot. Bonds5

About 2-[[phenyl(phenyldiazenyl)methyl]diazenyl]benzenethiol

2-[[phenyl(phenyldiazenyl)methyl]diazenyl]benzenethiol (PubChem CID 136638028) has the molecular formula C19H16N4S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[[phenyl(phenyldiazenyl)methyl]diazenyl]benzenethiol.

Molecular Properties

Compound Name2-[[phenyl(phenyldiazenyl)methyl]diazenyl]benzenethiol
PubChem CID136638028
Molecular FormulaC19H16N4S
Molecular Weight332.43 g/mol
Exact Mass332.11
IUPAC Name2-[[phenyl(phenyldiazenyl)methyl]diazenyl]benzenethiol
SMILESSc1ccccc1/N=N/C(/N=N/c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16N4S/c24-18-14-8-7-13-17(18)21-23-19(15-9-3-1-4-10-15)22-20-16-11-5-2-6-12-16/h1-14,19,24H/b22-20+,23-21+
InChIKeyANPOKKOJKJXZGP-DQPVQCHKSA-N
XLogP6.54
TPSA49.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.43
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[phenyl(phenyldiazenyl)methyl]diazenyl]benzenethiol?
The IUPAC name of 2-[[phenyl(phenyldiazenyl)methyl]diazenyl]benzenethiol (CID 136638028) is 2-[[phenyl(phenyldiazenyl)methyl]diazenyl]benzenethiol.
What is the SMILES notation for 2-[[phenyl(phenyldiazenyl)methyl]diazenyl]benzenethiol?
The canonical SMILES for 2-[[phenyl(phenyldiazenyl)methyl]diazenyl]benzenethiol is Sc1ccccc1/N=N/C(/N=N/c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[phenyl(phenyldiazenyl)methyl]diazenyl]benzenethiol?
The InChIKey is ANPOKKOJKJXZGP-DQPVQCHKSA-N. The full InChI is InChI=1S/C19H16N4S/c24-18-14-8-7-13-17(18)21-23-19(15-9-3-1-4-10-15)22-20-16-11-5-2-6-12-16/h1-14,19,24H/b22-20+,23-21+.
What are the key properties of 2-[[phenyl(phenyldiazenyl)methyl]diazenyl]benzenethiol?
2-[[phenyl(phenyldiazenyl)methyl]diazenyl]benzenethiol has a molecular weight of 332.43 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[phenyl(phenyldiazenyl)methyl]diazenyl]benzenethiol is sourced from PubChem (CID 136638028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).