2,2-dimethoxyethyl carbamimidothioate

C5H12N2O2S — CID 81090659

IUPAC2,2-dimethoxyethyl carbamimidothioate
SMILES[H]/N=C(\N)SCC(OC)OC
InChIInChI=1S/C5H12N2O2S/c1-8-4(9-2)3-10-5(6)7/h4H,3H2,1-2H3,(H3,6,7)
InChIKeyZCWJCTQCDWYMKD-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.23
Rot. Bonds4

About 2,2-dimethoxyethyl carbamimidothioate

2,2-dimethoxyethyl carbamimidothioate (PubChem CID 81090659) has the molecular formula C5H12N2O2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 2,2-dimethoxyethyl carbamimidothioate.

Molecular Properties

Compound Name2,2-dimethoxyethyl carbamimidothioate
PubChem CID81090659
Molecular FormulaC5H12N2O2S
Molecular Weight164.23 g/mol
Exact Mass164.06
IUPAC Name2,2-dimethoxyethyl carbamimidothioate
SMILES[H]/N=C(\N)SCC(OC)OC
InChIInChI=1S/C5H12N2O2S/c1-8-4(9-2)3-10-5(6)7/h4H,3H2,1-2H3,(H3,6,7)
InChIKeyZCWJCTQCDWYMKD-UHFFFAOYSA-N
XLogP0.23
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.23
H-Bond Donors ≤ 52
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

[(2R)-2-methylbutyl] carbamimidothioate
CID 3084888
propan-2-yloxymethyl carbamimidothioate
CID 55288893
3,3-diethoxypropyl carbamimidothioate
CID 81090658
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
propan-2-yl 4-carbamimidoylsulfanylbutanoate
CID 71563976
propoxymethyl carbamimidothioate
CID 55288894
3-(2-methoxyethoxy)propyl carbamimidothioate
CID 103415011
3-ethoxypropyl carbamimidothioate
CID 65212394
[2-oxo-2-(propan-2-ylamino)ethyl] carbamimidothioate
CID 65212140
carbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid
CID 4318478
2-(2-hydroxyethoxy)ethyl carbamimidothioate
CID 65212281
2-methylsulfonylethyl carbamimidothioate
CID 3799956

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxyethyl carbamimidothioate?
The IUPAC name of 2,2-dimethoxyethyl carbamimidothioate (CID 81090659) is 2,2-dimethoxyethyl carbamimidothioate.
What is the SMILES notation for 2,2-dimethoxyethyl carbamimidothioate?
The canonical SMILES for 2,2-dimethoxyethyl carbamimidothioate is [H]/N=C(\N)SCC(OC)OC.
What is the InChIKey of 2,2-dimethoxyethyl carbamimidothioate?
The InChIKey is ZCWJCTQCDWYMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2S/c1-8-4(9-2)3-10-5(6)7/h4H,3H2,1-2H3,(H3,6,7).
What are the key properties of 2,2-dimethoxyethyl carbamimidothioate?
2,2-dimethoxyethyl carbamimidothioate has a molecular weight of 164.23 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyethyl carbamimidothioate is sourced from PubChem (CID 81090659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).