methyl N'-cyano-N-morpholin-4-ylcarbamimidothioate

C7H12N4OS — CID 83015785

IUPACmethyl N'-cyano-N-morpholin-4-ylcarbamimidothioate
SMILESCS/C(=N\C#N)NN1CCOCC1
InChIInChI=1S/C7H12N4OS/c1-13-7(9-6-8)10-11-2-4-12-5-3-11/h2-5H2,1H3,(H,9,10)
InChIKeyRPIAEZVHMSJRIZ-UHFFFAOYSA-N
MW200.27 g/mol
LogP0.02
Rot. Bonds1

About methyl N'-cyano-N-morpholin-4-ylcarbamimidothioate

methyl N'-cyano-N-morpholin-4-ylcarbamimidothioate (PubChem CID 83015785) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is methyl N'-cyano-N-morpholin-4-ylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-cyano-N-morpholin-4-ylcarbamimidothioate
PubChem CID83015785
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Namemethyl N'-cyano-N-morpholin-4-ylcarbamimidothioate
SMILESCS/C(=N\C#N)NN1CCOCC1
InChIInChI=1S/C7H12N4OS/c1-13-7(9-6-8)10-11-2-4-12-5-3-11/h2-5H2,1H3,(H,9,10)
InChIKeyRPIAEZVHMSJRIZ-UHFFFAOYSA-N
XLogP0.02
TPSA60.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-morpholin-4-ylcarbamimidothioate?
The IUPAC name of methyl N'-cyano-N-morpholin-4-ylcarbamimidothioate (CID 83015785) is methyl N'-cyano-N-morpholin-4-ylcarbamimidothioate.
What is the SMILES notation for methyl N'-cyano-N-morpholin-4-ylcarbamimidothioate?
The canonical SMILES for methyl N'-cyano-N-morpholin-4-ylcarbamimidothioate is CS/C(=N\C#N)NN1CCOCC1.
What is the InChIKey of methyl N'-cyano-N-morpholin-4-ylcarbamimidothioate?
The InChIKey is RPIAEZVHMSJRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-13-7(9-6-8)10-11-2-4-12-5-3-11/h2-5H2,1H3,(H,9,10).
What are the key properties of methyl N'-cyano-N-morpholin-4-ylcarbamimidothioate?
methyl N'-cyano-N-morpholin-4-ylcarbamimidothioate has a molecular weight of 200.27 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-cyano-N-morpholin-4-ylcarbamimidothioate is sourced from PubChem (CID 83015785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).