prop-2-enyl N-cyano-N'-prop-2-enylcarbamimidothioate

C8H11N3S — CID 88740284

IUPACprop-2-enyl N-cyano-N'-prop-2-enylcarbamimidothioate
SMILESC=CC/N=C(/NC#N)SCC=C
InChIInChI=1S/C8H11N3S/c1-3-5-10-8(11-7-9)12-6-4-2/h3-4H,1-2,5-6H2,(H,10,11)
InChIKeyCHJAVHHBAXFYSP-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.52
Rot. Bonds4

About prop-2-enyl N-cyano-N'-prop-2-enylcarbamimidothioate

prop-2-enyl N-cyano-N'-prop-2-enylcarbamimidothioate (PubChem CID 88740284) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is prop-2-enyl N-cyano-N'-prop-2-enylcarbamimidothioate.

Molecular Properties

Compound Nameprop-2-enyl N-cyano-N'-prop-2-enylcarbamimidothioate
PubChem CID88740284
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Nameprop-2-enyl N-cyano-N'-prop-2-enylcarbamimidothioate
SMILESC=CC/N=C(/NC#N)SCC=C
InChIInChI=1S/C8H11N3S/c1-3-5-10-8(11-7-9)12-6-4-2/h3-4H,1-2,5-6H2,(H,10,11)
InChIKeyCHJAVHHBAXFYSP-UHFFFAOYSA-N
XLogP1.52
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-cyano-N'-prop-2-enylcarbamimidothioate?
The IUPAC name of prop-2-enyl N-cyano-N'-prop-2-enylcarbamimidothioate (CID 88740284) is prop-2-enyl N-cyano-N'-prop-2-enylcarbamimidothioate.
What is the SMILES notation for prop-2-enyl N-cyano-N'-prop-2-enylcarbamimidothioate?
The canonical SMILES for prop-2-enyl N-cyano-N'-prop-2-enylcarbamimidothioate is C=CC/N=C(/NC#N)SCC=C.
What is the InChIKey of prop-2-enyl N-cyano-N'-prop-2-enylcarbamimidothioate?
The InChIKey is CHJAVHHBAXFYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c1-3-5-10-8(11-7-9)12-6-4-2/h3-4H,1-2,5-6H2,(H,10,11).
What are the key properties of prop-2-enyl N-cyano-N'-prop-2-enylcarbamimidothioate?
prop-2-enyl N-cyano-N'-prop-2-enylcarbamimidothioate has a molecular weight of 181.26 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-cyano-N'-prop-2-enylcarbamimidothioate is sourced from PubChem (CID 88740284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).