cyano thiocyanate;propa-1,2-diene

C5H4N2S — CID 175076355

IUPACcyano thiocyanate;propa-1,2-diene
SMILESC=C=C.N#CSC#N
InChIInChI=1S/C3H4.C2N2S/c1-3-2;3-1-5-2-4/h1-2H2;
InChIKeyZNFYITIFBHKEEQ-UHFFFAOYSA-N
MW124.17 g/mol
LogP1.64
Rot. Bonds

About cyano thiocyanate;propa-1,2-diene

cyano thiocyanate;propa-1,2-diene (PubChem CID 175076355) has the molecular formula C5H4N2S and a molecular weight of 124.17 g/mol. Its IUPAC name is cyano thiocyanate;propa-1,2-diene.

Molecular Properties

Compound Namecyano thiocyanate;propa-1,2-diene
PubChem CID175076355
Molecular FormulaC5H4N2S
Molecular Weight124.17 g/mol
Exact Mass124.01
IUPAC Namecyano thiocyanate;propa-1,2-diene
SMILESC=C=C.N#CSC#N
InChIInChI=1S/C3H4.C2N2S/c1-3-2;3-1-5-2-4/h1-2H2;
InChIKeyZNFYITIFBHKEEQ-UHFFFAOYSA-N
XLogP1.64
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.17
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyano thiocyanate;propa-1,2-diene?
The IUPAC name of cyano thiocyanate;propa-1,2-diene (CID 175076355) is cyano thiocyanate;propa-1,2-diene.
What is the SMILES notation for cyano thiocyanate;propa-1,2-diene?
The canonical SMILES for cyano thiocyanate;propa-1,2-diene is C=C=C.N#CSC#N.
What is the InChIKey of cyano thiocyanate;propa-1,2-diene?
The InChIKey is ZNFYITIFBHKEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4.C2N2S/c1-3-2;3-1-5-2-4/h1-2H2;.
What are the key properties of cyano thiocyanate;propa-1,2-diene?
cyano thiocyanate;propa-1,2-diene has a molecular weight of 124.17 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyano thiocyanate;propa-1,2-diene is sourced from PubChem (CID 175076355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).