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

C8H18N2O2S — CID 15816903

IUPACmethyl N'-(2,2-diethoxyethyl)carbamimidothioate
SMILESCCOC(C/N=C(/N)SC)OCC
InChIInChI=1S/C8H18N2O2S/c1-4-11-7(12-5-2)6-10-8(9)13-3/h7H,4-6H2,1-3H3,(H2,9,10)
InChIKeyXKEQEORFWSBJHY-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.06
Rot. Bonds6

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

methyl N'-(2,2-diethoxyethyl)carbamimidothioate (PubChem CID 15816903) has the molecular formula C8H18N2O2S and a molecular weight of 206.31 g/mol. Its IUPAC name is methyl N'-(2,2-diethoxyethyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(2,2-diethoxyethyl)carbamimidothioate
PubChem CID15816903
Molecular FormulaC8H18N2O2S
Molecular Weight206.31 g/mol
Exact Mass206.11
IUPAC Namemethyl N'-(2,2-diethoxyethyl)carbamimidothioate
SMILESCCOC(C/N=C(/N)SC)OCC
InChIInChI=1S/C8H18N2O2S/c1-4-11-7(12-5-2)6-10-8(9)13-3/h7H,4-6H2,1-3H3,(H2,9,10)
InChIKeyXKEQEORFWSBJHY-UHFFFAOYSA-N
XLogP1.06
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.06
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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Related Compounds

methyl N-cyano-N'-(2,2-dimethoxyethyl)carbamimidothioate
CID 2805522
[Amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium chloride
CID 18975863
methyl N'-(2,2-dimethoxyethyl)carbamimidothioate
CID 19356276
methyl N'-(2,2-dimethoxyethyl)carbamimidothioate;hydroiodide
CID 20222928
[Amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium
CID 23301865
[Amino(methylsulfanyl)methylidene]-(2,2-diethoxyethyl)azanium iodide
CID 23301897
methyl N'-(1,1-dimethoxypropan-2-yl)carbamimidothioate
CID 153719156
methyl N-(2,2-diethoxyethyl)-N'-methylcarbamimidothioate;hydroiodide
CID 161828774
methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydrochloride
CID 173292091
methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydroiodide
CID 173292602
methyl N-(2,2-diethoxyethyl)-N'-methylcarbamimidothioate
CID 161828775

Frequently Asked Questions

What is the IUPAC name of methyl N'-(2,2-diethoxyethyl)carbamimidothioate?
The IUPAC name of methyl N'-(2,2-diethoxyethyl)carbamimidothioate (CID 15816903) is methyl N'-(2,2-diethoxyethyl)carbamimidothioate.
What is the SMILES notation for methyl N'-(2,2-diethoxyethyl)carbamimidothioate?
The canonical SMILES for methyl N'-(2,2-diethoxyethyl)carbamimidothioate is CCOC(C/N=C(/N)SC)OCC.
What is the InChIKey of methyl N'-(2,2-diethoxyethyl)carbamimidothioate?
The InChIKey is XKEQEORFWSBJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S/c1-4-11-7(12-5-2)6-10-8(9)13-3/h7H,4-6H2,1-3H3,(H2,9,10).
What are the key properties of methyl N'-(2,2-diethoxyethyl)carbamimidothioate?
methyl N'-(2,2-diethoxyethyl)carbamimidothioate has a molecular weight of 206.31 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2,2-diethoxyethyl)carbamimidothioate is sourced from PubChem (CID 15816903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).