2,4-diamino-3-phenyldiazenylbenzenethiol

C12H12N4S — CID 146681487

IUPAC2,4-diamino-3-phenyldiazenylbenzenethiol
SMILESNc1ccc(S)c(N)c1/N=N/c1ccccc1
InChIInChI=1S/C12H12N4S/c13-9-6-7-10(17)11(14)12(9)16-15-8-4-2-1-3-5-8/h1-7,17H,13-14H2/b16-15+
InChIKeyOMHGSILPFRNFEK-FOCLMDBBSA-N
MW244.32 g/mol
LogP3.56
Rot. Bonds2

About 2,4-diamino-3-phenyldiazenylbenzenethiol

2,4-diamino-3-phenyldiazenylbenzenethiol (PubChem CID 146681487) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2,4-diamino-3-phenyldiazenylbenzenethiol.

Molecular Properties

Compound Name2,4-diamino-3-phenyldiazenylbenzenethiol
PubChem CID146681487
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name2,4-diamino-3-phenyldiazenylbenzenethiol
SMILESNc1ccc(S)c(N)c1/N=N/c1ccccc1
InChIInChI=1S/C12H12N4S/c13-9-6-7-10(17)11(14)12(9)16-15-8-4-2-1-3-5-8/h1-7,17H,13-14H2/b16-15+
InChIKeyOMHGSILPFRNFEK-FOCLMDBBSA-N
XLogP3.56
TPSA76.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-3-phenyldiazenylbenzenethiol?
The IUPAC name of 2,4-diamino-3-phenyldiazenylbenzenethiol (CID 146681487) is 2,4-diamino-3-phenyldiazenylbenzenethiol.
What is the SMILES notation for 2,4-diamino-3-phenyldiazenylbenzenethiol?
The canonical SMILES for 2,4-diamino-3-phenyldiazenylbenzenethiol is Nc1ccc(S)c(N)c1/N=N/c1ccccc1.
What is the InChIKey of 2,4-diamino-3-phenyldiazenylbenzenethiol?
The InChIKey is OMHGSILPFRNFEK-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H12N4S/c13-9-6-7-10(17)11(14)12(9)16-15-8-4-2-1-3-5-8/h1-7,17H,13-14H2/b16-15+.
What are the key properties of 2,4-diamino-3-phenyldiazenylbenzenethiol?
2,4-diamino-3-phenyldiazenylbenzenethiol has a molecular weight of 244.32 g/mol, XLogP of 3.56, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-3-phenyldiazenylbenzenethiol is sourced from PubChem (CID 146681487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).