methyl N'-cyano-N-(cyanomethyl)-N-methylcarbamimidothioate

C6H8N4S — CID 45089000

IUPACmethyl N'-cyano-N-(cyanomethyl)-N-methylcarbamimidothioate
SMILESCS/C(=N\C#N)N(C)CC#N
InChIInChI=1S/C6H8N4S/c1-10(4-3-7)6(11-2)9-5-8/h4H2,1-2H3/b9-6-
InChIKeyHTJAMNQNNJEYQT-TWGQIWQCSA-N
MW168.22 g/mol
LogP0.64
Rot. Bonds1

About methyl N'-cyano-N-(cyanomethyl)-N-methylcarbamimidothioate

methyl N'-cyano-N-(cyanomethyl)-N-methylcarbamimidothioate (PubChem CID 45089000) has the molecular formula C6H8N4S and a molecular weight of 168.22 g/mol. Its IUPAC name is methyl N'-cyano-N-(cyanomethyl)-N-methylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-cyano-N-(cyanomethyl)-N-methylcarbamimidothioate
PubChem CID45089000
Molecular FormulaC6H8N4S
Molecular Weight168.22 g/mol
Exact Mass168.05
IUPAC Namemethyl N'-cyano-N-(cyanomethyl)-N-methylcarbamimidothioate
SMILESCS/C(=N\C#N)N(C)CC#N
InChIInChI=1S/C6H8N4S/c1-10(4-3-7)6(11-2)9-5-8/h4H2,1-2H3/b9-6-
InChIKeyHTJAMNQNNJEYQT-TWGQIWQCSA-N
XLogP0.64
TPSA63.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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-(cyanomethyl)-N-methylcarbamimidothioate?
The IUPAC name of methyl N'-cyano-N-(cyanomethyl)-N-methylcarbamimidothioate (CID 45089000) is methyl N'-cyano-N-(cyanomethyl)-N-methylcarbamimidothioate.
What is the SMILES notation for methyl N'-cyano-N-(cyanomethyl)-N-methylcarbamimidothioate?
The canonical SMILES for methyl N'-cyano-N-(cyanomethyl)-N-methylcarbamimidothioate is CS/C(=N\C#N)N(C)CC#N.
What is the InChIKey of methyl N'-cyano-N-(cyanomethyl)-N-methylcarbamimidothioate?
The InChIKey is HTJAMNQNNJEYQT-TWGQIWQCSA-N. The full InChI is InChI=1S/C6H8N4S/c1-10(4-3-7)6(11-2)9-5-8/h4H2,1-2H3/b9-6-.
What are the key properties of methyl N'-cyano-N-(cyanomethyl)-N-methylcarbamimidothioate?
methyl N'-cyano-N-(cyanomethyl)-N-methylcarbamimidothioate has a molecular weight of 168.22 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-cyano-N-(cyanomethyl)-N-methylcarbamimidothioate is sourced from PubChem (CID 45089000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).