[cyano(nitrooxy)amino] thiocyanate

C2N4O3S — CID 150613497

IUPAC[cyano(nitrooxy)amino] thiocyanate
SMILESN#CSN(C#N)O[N+](=O)[O-]
InChIInChI=1S/C2N4O3S/c3-1-5(10-2-4)9-6(7)8
InChIKeyIUKBIDNDLAHUAJ-UHFFFAOYSA-N
MW160.11 g/mol
LogP0.02
Rot. Bonds3

About [cyano(nitrooxy)amino] thiocyanate

[cyano(nitrooxy)amino] thiocyanate (PubChem CID 150613497) has the molecular formula C2N4O3S and a molecular weight of 160.11 g/mol. Its IUPAC name is [cyano(nitrooxy)amino] thiocyanate.

Molecular Properties

Compound Name[cyano(nitrooxy)amino] thiocyanate
PubChem CID150613497
Molecular FormulaC2N4O3S
Molecular Weight160.11 g/mol
Exact Mass159.97
IUPAC Name[cyano(nitrooxy)amino] thiocyanate
SMILESN#CSN(C#N)O[N+](=O)[O-]
InChIInChI=1S/C2N4O3S/c3-1-5(10-2-4)9-6(7)8
InChIKeyIUKBIDNDLAHUAJ-UHFFFAOYSA-N
XLogP0.02
TPSA103.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.11
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[cyano(thiocyanato)amino] cyanate
CID 151836977
(dinitroamino) nitrate
CID 154311822
tris(nitric acid);scandium;tetrahydrate
CID 131874908
(dicyclohexylamino) nitrate
CID 141326529
nitric acid;dodecahydrate
CID 172786901
tris(nitric acid);hexahydrate
CID 161328835
azane;cyanamide;nitric acid
CID 175278857
amino nitrate;mercury
CID 174849220
amino nitrate;platinum
CID 174487148
3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol
CID 23345648
azane;nitric acid;silver;thiocyanic acid
CID 174403068
alumane;chloro nitrate;hydrate
CID 174985716

Frequently Asked Questions

What is the IUPAC name of [cyano(nitrooxy)amino] thiocyanate?
The IUPAC name of [cyano(nitrooxy)amino] thiocyanate (CID 150613497) is [cyano(nitrooxy)amino] thiocyanate.
What is the SMILES notation for [cyano(nitrooxy)amino] thiocyanate?
The canonical SMILES for [cyano(nitrooxy)amino] thiocyanate is N#CSN(C#N)O[N+](=O)[O-].
What is the InChIKey of [cyano(nitrooxy)amino] thiocyanate?
The InChIKey is IUKBIDNDLAHUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2N4O3S/c3-1-5(10-2-4)9-6(7)8.
What are the key properties of [cyano(nitrooxy)amino] thiocyanate?
[cyano(nitrooxy)amino] thiocyanate has a molecular weight of 160.11 g/mol, XLogP of 0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano(nitrooxy)amino] thiocyanate is sourced from PubChem (CID 150613497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).