methyl N-cyano-N'-ethylcarbamimidothioate

C5H9N3S — CID 4778776

IUPACmethyl N-cyano-N'-ethylcarbamimidothioate
SMILESCC/N=C(/NC#N)SC
InChIInChI=1S/C5H9N3S/c1-3-7-5(9-2)8-4-6/h3H2,1-2H3,(H,7,8)
InChIKeyBUFQRIDSXBTSDH-UHFFFAOYSA-N
MW143.22 g/mol
LogP0.80
Rot. Bonds1

About methyl N-cyano-N'-ethylcarbamimidothioate

methyl N-cyano-N'-ethylcarbamimidothioate (PubChem CID 4778776) has the molecular formula C5H9N3S and a molecular weight of 143.22 g/mol. Its IUPAC name is methyl N-cyano-N'-ethylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-ethylcarbamimidothioate
PubChem CID4778776
Molecular FormulaC5H9N3S
Molecular Weight143.22 g/mol
Exact Mass143.05
IUPAC Namemethyl N-cyano-N'-ethylcarbamimidothioate
SMILESCC/N=C(/NC#N)SC
InChIInChI=1S/C5H9N3S/c1-3-7-5(9-2)8-4-6/h3H2,1-2H3,(H,7,8)
InChIKeyBUFQRIDSXBTSDH-UHFFFAOYSA-N
XLogP0.80
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.22
LogP ≤ 50.80
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-ethylcarbamimidothioate?
The IUPAC name of methyl N-cyano-N'-ethylcarbamimidothioate (CID 4778776) is methyl N-cyano-N'-ethylcarbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-ethylcarbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-ethylcarbamimidothioate is CC/N=C(/NC#N)SC.
What is the InChIKey of methyl N-cyano-N'-ethylcarbamimidothioate?
The InChIKey is BUFQRIDSXBTSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3S/c1-3-7-5(9-2)8-4-6/h3H2,1-2H3,(H,7,8).
What are the key properties of methyl N-cyano-N'-ethylcarbamimidothioate?
methyl N-cyano-N'-ethylcarbamimidothioate has a molecular weight of 143.22 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-ethylcarbamimidothioate is sourced from PubChem (CID 4778776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).