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

C6H14N2O2S — CID 19356276

IUPACmethyl N'-(2,2-dimethoxyethyl)carbamimidothioate
SMILESCOC(C/N=C(/N)SC)OC
InChIInChI=1S/C6H14N2O2S/c1-9-5(10-2)4-8-6(7)11-3/h5H,4H2,1-3H3,(H2,7,8)
InChIKeyBZYYMBFJTQQCSA-UHFFFAOYSA-N
MW178.26 g/mol
LogP0.28
Rot. Bonds4

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

methyl N'-(2,2-dimethoxyethyl)carbamimidothioate (PubChem CID 19356276) has the molecular formula C6H14N2O2S and a molecular weight of 178.26 g/mol. Its IUPAC name is methyl N'-(2,2-dimethoxyethyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(2,2-dimethoxyethyl)carbamimidothioate
PubChem CID19356276
Molecular FormulaC6H14N2O2S
Molecular Weight178.26 g/mol
Exact Mass178.08
IUPAC Namemethyl N'-(2,2-dimethoxyethyl)carbamimidothioate
SMILESCOC(C/N=C(/N)SC)OC
InChIInChI=1S/C6H14N2O2S/c1-9-5(10-2)4-8-6(7)11-3/h5H,4H2,1-3H3,(H2,7,8)
InChIKeyBZYYMBFJTQQCSA-UHFFFAOYSA-N
XLogP0.28
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'-(2,2-dimethoxyethyl)carbamimidothioate?
The IUPAC name of methyl N'-(2,2-dimethoxyethyl)carbamimidothioate (CID 19356276) is methyl N'-(2,2-dimethoxyethyl)carbamimidothioate.
What is the SMILES notation for methyl N'-(2,2-dimethoxyethyl)carbamimidothioate?
The canonical SMILES for methyl N'-(2,2-dimethoxyethyl)carbamimidothioate is COC(C/N=C(/N)SC)OC.
What is the InChIKey of methyl N'-(2,2-dimethoxyethyl)carbamimidothioate?
The InChIKey is BZYYMBFJTQQCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2S/c1-9-5(10-2)4-8-6(7)11-3/h5H,4H2,1-3H3,(H2,7,8).
What are the key properties of methyl N'-(2,2-dimethoxyethyl)carbamimidothioate?
methyl N'-(2,2-dimethoxyethyl)carbamimidothioate has a molecular weight of 178.26 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2,2-dimethoxyethyl)carbamimidothioate is sourced from PubChem (CID 19356276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).