methyl 1-cyano-N-hydroxymethanimidothioate

C3H4N2OS — CID 88821258

IUPACmethyl 1-cyano-N-hydroxymethanimidothioate
SMILESCSC(C#N)=NO
InChIInChI=1S/C3H4N2OS/c1-7-3(2-4)5-6/h6H,1H3
InChIKeyHVLIIJLKCGGRHT-UHFFFAOYSA-N
MW116.14 g/mol
LogP0.66
Rot. Bonds

About methyl 1-cyano-N-hydroxymethanimidothioate

methyl 1-cyano-N-hydroxymethanimidothioate (PubChem CID 88821258) has the molecular formula C3H4N2OS and a molecular weight of 116.14 g/mol. Its IUPAC name is methyl 1-cyano-N-hydroxymethanimidothioate.

Molecular Properties

Compound Namemethyl 1-cyano-N-hydroxymethanimidothioate
PubChem CID88821258
Molecular FormulaC3H4N2OS
Molecular Weight116.14 g/mol
Exact Mass116.00
IUPAC Namemethyl 1-cyano-N-hydroxymethanimidothioate
SMILESCSC(C#N)=NO
InChIInChI=1S/C3H4N2OS/c1-7-3(2-4)5-6/h6H,1H3
InChIKeyHVLIIJLKCGGRHT-UHFFFAOYSA-N
XLogP0.66
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.14
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-cyano-N-hydroxymethanimidothioate?
The IUPAC name of methyl 1-cyano-N-hydroxymethanimidothioate (CID 88821258) is methyl 1-cyano-N-hydroxymethanimidothioate.
What is the SMILES notation for methyl 1-cyano-N-hydroxymethanimidothioate?
The canonical SMILES for methyl 1-cyano-N-hydroxymethanimidothioate is CSC(C#N)=NO.
What is the InChIKey of methyl 1-cyano-N-hydroxymethanimidothioate?
The InChIKey is HVLIIJLKCGGRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2OS/c1-7-3(2-4)5-6/h6H,1H3.
What are the key properties of methyl 1-cyano-N-hydroxymethanimidothioate?
methyl 1-cyano-N-hydroxymethanimidothioate has a molecular weight of 116.14 g/mol, XLogP of 0.66, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyano-N-hydroxymethanimidothioate is sourced from PubChem (CID 88821258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).