methyl N-methanimidoylethanimidothioate

C4H8N2S — CID 129258091

IUPACmethyl N-methanimidoylethanimidothioate
SMILES[H]/N=C/N=C(\C)SC
InChIInChI=1S/C4H8N2S/c1-4(7-2)6-3-5/h3,5H,1-2H3/b5-3+,6-4+
InChIKeyGSVPYVVVWOHRJW-GGWOSOGESA-N
MW116.19 g/mol
LogP1.37
Rot. Bonds1

About methyl N-methanimidoylethanimidothioate

methyl N-methanimidoylethanimidothioate (PubChem CID 129258091) has the molecular formula C4H8N2S and a molecular weight of 116.19 g/mol. Its IUPAC name is methyl N-methanimidoylethanimidothioate.

Molecular Properties

Compound Namemethyl N-methanimidoylethanimidothioate
PubChem CID129258091
Molecular FormulaC4H8N2S
Molecular Weight116.19 g/mol
Exact Mass116.04
IUPAC Namemethyl N-methanimidoylethanimidothioate
SMILES[H]/N=C/N=C(\C)SC
InChIInChI=1S/C4H8N2S/c1-4(7-2)6-3-5/h3,5H,1-2H3/b5-3+,6-4+
InChIKeyGSVPYVVVWOHRJW-GGWOSOGESA-N
XLogP1.37
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.19
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methanimidoylethanimidothioate?
The IUPAC name of methyl N-methanimidoylethanimidothioate (CID 129258091) is methyl N-methanimidoylethanimidothioate.
What is the SMILES notation for methyl N-methanimidoylethanimidothioate?
The canonical SMILES for methyl N-methanimidoylethanimidothioate is [H]/N=C/N=C(\C)SC.
What is the InChIKey of methyl N-methanimidoylethanimidothioate?
The InChIKey is GSVPYVVVWOHRJW-GGWOSOGESA-N. The full InChI is InChI=1S/C4H8N2S/c1-4(7-2)6-3-5/h3,5H,1-2H3/b5-3+,6-4+.
What are the key properties of methyl N-methanimidoylethanimidothioate?
methyl N-methanimidoylethanimidothioate has a molecular weight of 116.19 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methanimidoylethanimidothioate is sourced from PubChem (CID 129258091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).