methyl (1E)-1-cyano-N-[[(E)-[cyano(methylsulfanyl)methylidene]amino]methyl]methanimidothioate

C7H8N4S2 — CID 91873060

IUPACmethyl (1E)-1-cyano-N-[[(E)-[cyano(methylsulfanyl)methylidene]amino]methyl]methanimidothioate
SMILESCS/C(C#N)=N/C/N=C(\C#N)SC
InChIInChI=1S/C7H8N4S2/c1-12-6(3-8)10-5-11-7(4-9)13-2/h5H2,1-2H3/b10-6+,11-7+
InChIKeyGLFUHPYWEOUWFI-JMQWPVDRSA-N
MW212.30 g/mol
LogP1.51
Rot. Bonds2

About methyl (1E)-1-cyano-N-[[(E)-[cyano(methylsulfanyl)methylidene]amino]methyl]methanimidothioate

methyl (1E)-1-cyano-N-[[(E)-[cyano(methylsulfanyl)methylidene]amino]methyl]methanimidothioate (PubChem CID 91873060) has the molecular formula C7H8N4S2 and a molecular weight of 212.30 g/mol. Its IUPAC name is methyl (1E)-1-cyano-N-[[(E)-[cyano(methylsulfanyl)methylidene]amino]methyl]methanimidothioate.

Molecular Properties

Compound Namemethyl (1E)-1-cyano-N-[[(E)-[cyano(methylsulfanyl)methylidene]amino]methyl]methanimidothioate
PubChem CID91873060
Molecular FormulaC7H8N4S2
Molecular Weight212.30 g/mol
Exact Mass212.02
IUPAC Namemethyl (1E)-1-cyano-N-[[(E)-[cyano(methylsulfanyl)methylidene]amino]methyl]methanimidothioate
SMILESCS/C(C#N)=N/C/N=C(\C#N)SC
InChIInChI=1S/C7H8N4S2/c1-12-6(3-8)10-5-11-7(4-9)13-2/h5H2,1-2H3/b10-6+,11-7+
InChIKeyGLFUHPYWEOUWFI-JMQWPVDRSA-N
XLogP1.51
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1E)-1-cyano-N-[[(E)-[cyano(methylsulfanyl)methylidene]amino]methyl]methanimidothioate?
The IUPAC name of methyl (1E)-1-cyano-N-[[(E)-[cyano(methylsulfanyl)methylidene]amino]methyl]methanimidothioate (CID 91873060) is methyl (1E)-1-cyano-N-[[(E)-[cyano(methylsulfanyl)methylidene]amino]methyl]methanimidothioate.
What is the SMILES notation for methyl (1E)-1-cyano-N-[[(E)-[cyano(methylsulfanyl)methylidene]amino]methyl]methanimidothioate?
The canonical SMILES for methyl (1E)-1-cyano-N-[[(E)-[cyano(methylsulfanyl)methylidene]amino]methyl]methanimidothioate is CS/C(C#N)=N/C/N=C(\C#N)SC.
What is the InChIKey of methyl (1E)-1-cyano-N-[[(E)-[cyano(methylsulfanyl)methylidene]amino]methyl]methanimidothioate?
The InChIKey is GLFUHPYWEOUWFI-JMQWPVDRSA-N. The full InChI is InChI=1S/C7H8N4S2/c1-12-6(3-8)10-5-11-7(4-9)13-2/h5H2,1-2H3/b10-6+,11-7+.
What are the key properties of methyl (1E)-1-cyano-N-[[(E)-[cyano(methylsulfanyl)methylidene]amino]methyl]methanimidothioate?
methyl (1E)-1-cyano-N-[[(E)-[cyano(methylsulfanyl)methylidene]amino]methyl]methanimidothioate has a molecular weight of 212.30 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-1-cyano-N-[[(E)-[cyano(methylsulfanyl)methylidene]amino]methyl]methanimidothioate is sourced from PubChem (CID 91873060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).