methyl N-(1-cyanoethyl)methanimidothioate

C5H8N2S — CID 134581682

IUPACmethyl N-(1-cyanoethyl)methanimidothioate
SMILESCS/C=N/C(C)C#N
InChIInChI=1S/C5H8N2S/c1-5(3-6)7-4-8-2/h4-5H,1-2H3/b7-4+
InChIKeyCADCYGZTSZHTPH-QPJJXVBHSA-N
MW128.20 g/mol
LogP1.29
Rot. Bonds2

About methyl N-(1-cyanoethyl)methanimidothioate

methyl N-(1-cyanoethyl)methanimidothioate (PubChem CID 134581682) has the molecular formula C5H8N2S and a molecular weight of 128.20 g/mol. Its IUPAC name is methyl N-(1-cyanoethyl)methanimidothioate.

Molecular Properties

Compound Namemethyl N-(1-cyanoethyl)methanimidothioate
PubChem CID134581682
Molecular FormulaC5H8N2S
Molecular Weight128.20 g/mol
Exact Mass128.04
IUPAC Namemethyl N-(1-cyanoethyl)methanimidothioate
SMILESCS/C=N/C(C)C#N
InChIInChI=1S/C5H8N2S/c1-5(3-6)7-4-8-2/h4-5H,1-2H3/b7-4+
InChIKeyCADCYGZTSZHTPH-QPJJXVBHSA-N
XLogP1.29
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-(1-cyanoethyl)methanimidothioate?
The IUPAC name of methyl N-(1-cyanoethyl)methanimidothioate (CID 134581682) is methyl N-(1-cyanoethyl)methanimidothioate.
What is the SMILES notation for methyl N-(1-cyanoethyl)methanimidothioate?
The canonical SMILES for methyl N-(1-cyanoethyl)methanimidothioate is CS/C=N/C(C)C#N.
What is the InChIKey of methyl N-(1-cyanoethyl)methanimidothioate?
The InChIKey is CADCYGZTSZHTPH-QPJJXVBHSA-N. The full InChI is InChI=1S/C5H8N2S/c1-5(3-6)7-4-8-2/h4-5H,1-2H3/b7-4+.
What are the key properties of methyl N-(1-cyanoethyl)methanimidothioate?
methyl N-(1-cyanoethyl)methanimidothioate has a molecular weight of 128.20 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1-cyanoethyl)methanimidothioate is sourced from PubChem (CID 134581682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).