4-[(4-methylphenyl)diazenyl]-6-(trioxidanylsulfanyl)benzene-1,3-diamine

C13H14N4O3S — CID 58981460

IUPAC4-[(4-methylphenyl)diazenyl]-6-(trioxidanylsulfanyl)benzene-1,3-diamine
SMILESCc1ccc(/N=N/c2cc(SOOO)c(N)cc2N)cc1
InChIInChI=1S/C13H14N4O3S/c1-8-2-4-9(5-3-8)16-17-12-7-13(21-20-19-18)11(15)6-10(12)14/h2-7,18H,14-15H2,1H3/b17-16+
InChIKeyOJEUYOAAZMSTFU-WUKNDPDISA-N
MW306.35 g/mol
LogP4.00
Rot. Bonds5

About 4-[(4-methylphenyl)diazenyl]-6-(trioxidanylsulfanyl)benzene-1,3-diamine

4-[(4-methylphenyl)diazenyl]-6-(trioxidanylsulfanyl)benzene-1,3-diamine (PubChem CID 58981460) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-[(4-methylphenyl)diazenyl]-6-(trioxidanylsulfanyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-[(4-methylphenyl)diazenyl]-6-(trioxidanylsulfanyl)benzene-1,3-diamine
PubChem CID58981460
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name4-[(4-methylphenyl)diazenyl]-6-(trioxidanylsulfanyl)benzene-1,3-diamine
SMILESCc1ccc(/N=N/c2cc(SOOO)c(N)cc2N)cc1
InChIInChI=1S/C13H14N4O3S/c1-8-2-4-9(5-3-8)16-17-12-7-13(21-20-19-18)11(15)6-10(12)14/h2-7,18H,14-15H2,1H3/b17-16+
InChIKeyOJEUYOAAZMSTFU-WUKNDPDISA-N
XLogP4.00
TPSA115.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)diazenyl]-6-(trioxidanylsulfanyl)benzene-1,3-diamine?
The IUPAC name of 4-[(4-methylphenyl)diazenyl]-6-(trioxidanylsulfanyl)benzene-1,3-diamine (CID 58981460) is 4-[(4-methylphenyl)diazenyl]-6-(trioxidanylsulfanyl)benzene-1,3-diamine.
What is the SMILES notation for 4-[(4-methylphenyl)diazenyl]-6-(trioxidanylsulfanyl)benzene-1,3-diamine?
The canonical SMILES for 4-[(4-methylphenyl)diazenyl]-6-(trioxidanylsulfanyl)benzene-1,3-diamine is Cc1ccc(/N=N/c2cc(SOOO)c(N)cc2N)cc1.
What is the InChIKey of 4-[(4-methylphenyl)diazenyl]-6-(trioxidanylsulfanyl)benzene-1,3-diamine?
The InChIKey is OJEUYOAAZMSTFU-WUKNDPDISA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8-2-4-9(5-3-8)16-17-12-7-13(21-20-19-18)11(15)6-10(12)14/h2-7,18H,14-15H2,1H3/b17-16+.
What are the key properties of 4-[(4-methylphenyl)diazenyl]-6-(trioxidanylsulfanyl)benzene-1,3-diamine?
4-[(4-methylphenyl)diazenyl]-6-(trioxidanylsulfanyl)benzene-1,3-diamine has a molecular weight of 306.35 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)diazenyl]-6-(trioxidanylsulfanyl)benzene-1,3-diamine is sourced from PubChem (CID 58981460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).