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

C8H19IN2O2S — CID 173292602

IUPACmethyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydroiodide
SMILESCCOC(C/N=C(/N)SC)OCC.I
InChIInChI=1S/C8H18N2O2S.HI/c1-4-11-7(12-5-2)6-10-8(9)13-3;/h7H,4-6H2,1-3H3,(H2,9,10);1H
InChIKeyDOSUYWVGKBGTRU-UHFFFAOYSA-N
MW334.22 g/mol
LogP1.68
Rot. Bonds6

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

methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydroiodide (PubChem CID 173292602) has the molecular formula C8H19IN2O2S and a molecular weight of 334.22 g/mol. Its IUPAC name is methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydroiodide
PubChem CID173292602
Molecular FormulaC8H19IN2O2S
Molecular Weight334.22 g/mol
Exact Mass334.02
IUPAC Namemethyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydroiodide
SMILESCCOC(C/N=C(/N)SC)OCC.I
InChIInChI=1S/C8H18N2O2S.HI/c1-4-11-7(12-5-2)6-10-8(9)13-3;/h7H,4-6H2,1-3H3,(H2,9,10);1H
InChIKeyDOSUYWVGKBGTRU-UHFFFAOYSA-N
XLogP1.68
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 51.68
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydroiodide?
The IUPAC name of methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydroiodide (CID 173292602) is methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydroiodide is CCOC(C/N=C(/N)SC)OCC.I.
What is the InChIKey of methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydroiodide?
The InChIKey is DOSUYWVGKBGTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S.HI/c1-4-11-7(12-5-2)6-10-8(9)13-3;/h7H,4-6H2,1-3H3,(H2,9,10);1H.
What are the key properties of methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydroiodide?
methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydroiodide has a molecular weight of 334.22 g/mol, XLogP of 1.68, 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;hydroiodide is sourced from PubChem (CID 173292602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).