methyl N-cyano-N'-(2,2-dimethoxyethyl)carbamimidothioate

C7H13N3O2S — CID 2805522

IUPACmethyl N-cyano-N'-(2,2-dimethoxyethyl)carbamimidothioate
SMILESCOC(C/N=C(/NC#N)SC)OC
InChIInChI=1S/C7H13N3O2S/c1-11-6(12-2)4-9-7(13-3)10-5-8/h6H,4H2,1-3H3,(H,9,10)
InChIKeyZHBPTABBPNTVFO-UHFFFAOYSA-N
MW203.27 g/mol
LogP0.39
Rot. Bonds4

About methyl N-cyano-N'-(2,2-dimethoxyethyl)carbamimidothioate

methyl N-cyano-N'-(2,2-dimethoxyethyl)carbamimidothioate (PubChem CID 2805522) has the molecular formula C7H13N3O2S and a molecular weight of 203.27 g/mol. Its IUPAC name is methyl N-cyano-N'-(2,2-dimethoxyethyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2,2-dimethoxyethyl)carbamimidothioate
PubChem CID2805522
Molecular FormulaC7H13N3O2S
Molecular Weight203.27 g/mol
Exact Mass203.07
IUPAC Namemethyl N-cyano-N'-(2,2-dimethoxyethyl)carbamimidothioate
SMILESCOC(C/N=C(/NC#N)SC)OC
InChIInChI=1S/C7H13N3O2S/c1-11-6(12-2)4-9-7(13-3)10-5-8/h6H,4H2,1-3H3,(H,9,10)
InChIKeyZHBPTABBPNTVFO-UHFFFAOYSA-N
XLogP0.39
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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'-(2,2-dimethoxyethyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2,2-dimethoxyethyl)carbamimidothioate (CID 2805522) is methyl N-cyano-N'-(2,2-dimethoxyethyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2,2-dimethoxyethyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2,2-dimethoxyethyl)carbamimidothioate is COC(C/N=C(/NC#N)SC)OC.
What is the InChIKey of methyl N-cyano-N'-(2,2-dimethoxyethyl)carbamimidothioate?
The InChIKey is ZHBPTABBPNTVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2S/c1-11-6(12-2)4-9-7(13-3)10-5-8/h6H,4H2,1-3H3,(H,9,10).
What are the key properties of methyl N-cyano-N'-(2,2-dimethoxyethyl)carbamimidothioate?
methyl N-cyano-N'-(2,2-dimethoxyethyl)carbamimidothioate has a molecular weight of 203.27 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2,2-dimethoxyethyl)carbamimidothioate is sourced from PubChem (CID 2805522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).