(methyldiazenyl) thiocyanate

C2H3N3S — CID 21429733

IUPAC(methyldiazenyl) thiocyanate
SMILESC/N=N/SC#N
InChIInChI=1S/C2H3N3S/c1-4-5-6-2-3/h1H3/b5-4+
InChIKeySHTMSEVPQHAZJY-SNAWJCMRSA-N
MW101.13 g/mol
LogP1.20
Rot. Bonds1

About (methyldiazenyl) thiocyanate

(methyldiazenyl) thiocyanate (PubChem CID 21429733) has the molecular formula C2H3N3S and a molecular weight of 101.13 g/mol. Its IUPAC name is (methyldiazenyl) thiocyanate.

Molecular Properties

Compound Name(methyldiazenyl) thiocyanate
PubChem CID21429733
Molecular FormulaC2H3N3S
Molecular Weight101.13 g/mol
Exact Mass101.00
IUPAC Name(methyldiazenyl) thiocyanate
SMILESC/N=N/SC#N
InChIInChI=1S/C2H3N3S/c1-4-5-6-2-3/h1H3/b5-4+
InChIKeySHTMSEVPQHAZJY-SNAWJCMRSA-N
XLogP1.20
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.13
LogP ≤ 51.20
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

methyliminocyanamide
CID 91505024
methyl thiocyanate
CID 11168
(diaminomethylideneamino) thiocyanate;ethanol
CID 129073471
hydron;methyl thiocyanate
CID 174813851
potassium;(diaminomethylideneamino) thiocyanate;iodide
CID 87458802
sodium;hydride;methyl thiocyanate
CID 173405652
dimethylsilyl cyanide
CID 23361477
silver cyano thiocyanate
CID 161081862
2-thiocyanatopropan-2-yl thiocyanate
CID 19049770
(2,3-dimethyl-3-thiocyanatobutan-2-yl) thiocyanate
CID 15633172
[(E)-2-(methylamino)ethenyl] thiocyanate
CID 12772342
acetonitrile;triacontahydrate
CID 141398921

Frequently Asked Questions

What is the IUPAC name of (methyldiazenyl) thiocyanate?
The IUPAC name of (methyldiazenyl) thiocyanate (CID 21429733) is (methyldiazenyl) thiocyanate.
What is the SMILES notation for (methyldiazenyl) thiocyanate?
The canonical SMILES for (methyldiazenyl) thiocyanate is C/N=N/SC#N.
What is the InChIKey of (methyldiazenyl) thiocyanate?
The InChIKey is SHTMSEVPQHAZJY-SNAWJCMRSA-N. The full InChI is InChI=1S/C2H3N3S/c1-4-5-6-2-3/h1H3/b5-4+.
What are the key properties of (methyldiazenyl) thiocyanate?
(methyldiazenyl) thiocyanate has a molecular weight of 101.13 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (methyldiazenyl) thiocyanate is sourced from PubChem (CID 21429733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).