phenyldiazenyl thiocyanate

C7H5N3S — CID 164682004

IUPACphenyldiazenyl thiocyanate
SMILESN#CS/N=N/c1ccccc1
InChIInChI=1S/C7H5N3S/c8-6-11-10-9-7-4-2-1-3-5-7/h1-5H/b10-9+
InChIKeyIZJMDJRHPFGTAC-MDZDMXLPSA-N
MW163.20 g/mol
LogP2.90
Rot. Bonds2

About phenyldiazenyl thiocyanate

phenyldiazenyl thiocyanate (PubChem CID 164682004) has the molecular formula C7H5N3S and a molecular weight of 163.20 g/mol. Its IUPAC name is phenyldiazenyl thiocyanate.

Molecular Properties

Compound Namephenyldiazenyl thiocyanate
PubChem CID164682004
Molecular FormulaC7H5N3S
Molecular Weight163.20 g/mol
Exact Mass163.02
IUPAC Namephenyldiazenyl thiocyanate
SMILESN#CS/N=N/c1ccccc1
InChIInChI=1S/C7H5N3S/c8-6-11-10-9-7-4-2-1-3-5-7/h1-5H/b10-9+
InChIKeyIZJMDJRHPFGTAC-MDZDMXLPSA-N
XLogP2.90
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Aniline
CID 6115
Phenyl Isothiocyanate
CID 7673
Azobenzene
CID 2272
Aniline-d5
CID 123211
N-Nitroso-N-phenylhydroxylamine
CID 135418564
1-Phenyl-3,3-dimethyltriazene
CID 23654
Azidobenzene
CID 69319
Benzenamine, N-sulfinyl-
CID 70739
2-(2-Phenyldiazenyl)propanedinitrile
CID 22347
Isocyanobenzene
CID 13606
4-Aminophenylselenocyanate
CID 575906
4-Azidoaniline
CID 84674

Frequently Asked Questions

What is the IUPAC name of phenyldiazenyl thiocyanate?
The IUPAC name of phenyldiazenyl thiocyanate (CID 164682004) is phenyldiazenyl thiocyanate.
What is the SMILES notation for phenyldiazenyl thiocyanate?
The canonical SMILES for phenyldiazenyl thiocyanate is N#CS/N=N/c1ccccc1.
What is the InChIKey of phenyldiazenyl thiocyanate?
The InChIKey is IZJMDJRHPFGTAC-MDZDMXLPSA-N. The full InChI is InChI=1S/C7H5N3S/c8-6-11-10-9-7-4-2-1-3-5-7/h1-5H/b10-9+.
What are the key properties of phenyldiazenyl thiocyanate?
phenyldiazenyl thiocyanate has a molecular weight of 163.20 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyldiazenyl thiocyanate is sourced from PubChem (CID 164682004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).