(4-isothiocyanatophenyl)-phenyldiazene

C13H9N3S — CID 24248

IUPAC(4-isothiocyanatophenyl)-phenyldiazene
SMILESS=C=Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C13H9N3S/c17-10-14-11-6-8-13(9-7-11)16-15-12-4-2-1-3-5-12/h1-9H/b16-15+
InChIKeyZTXNMMXJFVCQPD-FOCLMDBBSA-N
MW239.30 g/mol
LogP4.84
Rot. Bonds3

About (4-isothiocyanatophenyl)-phenyldiazene

(4-isothiocyanatophenyl)-phenyldiazene (PubChem CID 24248) has the molecular formula C13H9N3S and a molecular weight of 239.30 g/mol. Its IUPAC name is (4-isothiocyanatophenyl)-phenyldiazene.

Molecular Properties

Compound Name(4-isothiocyanatophenyl)-phenyldiazene
PubChem CID24248
Molecular FormulaC13H9N3S
Molecular Weight239.30 g/mol
Exact Mass239.05
IUPAC Name(4-isothiocyanatophenyl)-phenyldiazene
SMILESS=C=Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C13H9N3S/c17-10-14-11-6-8-13(9-7-11)16-15-12-4-2-1-3-5-12/h1-9H/b16-15+
InChIKeyZTXNMMXJFVCQPD-FOCLMDBBSA-N
XLogP4.84
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (4-isothiocyanatophenyl)-phenyldiazene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phenyl Isothiocyanate
CID 7673
4-Aminoazobenzene
CID 6051
p-Phenylene diisothiocyanate
CID 19958
Azobenzene
CID 2272
4,4'-Diazenediyldianiline
CID 10855
N,N'-Methanetetraylbis(benzenamine)
CID 98693
Diazene, 1-(4-isocyanatophenyl)-2-phenyl-
CID 74747
4-((4-Isothiocyanatophenyl)azo)-N,N-dimethylaniline
CID 82084
4-Azidophenylisothiocyanate
CID 194577
Benzenamine, 4-(2-phenyldiazenyl)-, hydrochloride (1:1)
CID 12203296
p-Fluoroazobenzene
CID 226039
1-(4-Isocyanophenyl)-2-phenyldiazene
CID 211110

Frequently Asked Questions

What is the IUPAC name of (4-isothiocyanatophenyl)-phenyldiazene?
The IUPAC name of (4-isothiocyanatophenyl)-phenyldiazene (CID 24248) is (4-isothiocyanatophenyl)-phenyldiazene.
What is the SMILES notation for (4-isothiocyanatophenyl)-phenyldiazene?
The canonical SMILES for (4-isothiocyanatophenyl)-phenyldiazene is S=C=Nc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of (4-isothiocyanatophenyl)-phenyldiazene?
The InChIKey is ZTXNMMXJFVCQPD-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H9N3S/c17-10-14-11-6-8-13(9-7-11)16-15-12-4-2-1-3-5-12/h1-9H/b16-15+.
What are the key properties of (4-isothiocyanatophenyl)-phenyldiazene?
(4-isothiocyanatophenyl)-phenyldiazene has a molecular weight of 239.30 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isothiocyanatophenyl)-phenyldiazene is sourced from PubChem (CID 24248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).