ethanol;ethylthiourea;methyl N'-ethylcarbamimidothioate;hydroiodide

C9H25IN4OS2 — CID 159808778

IUPACethanol;ethylthiourea;methyl N'-ethylcarbamimidothioate;hydroiodide
SMILESCC/N=C(/N)SC.CCNC(N)=S.CCO.I
InChIInChI=1S/C4H10N2S.C3H8N2S.C2H6O.HI/c1-3-6-4(5)7-2;1-2-5-3(4)6;1-2-3;/h3H2,1-2H3,(H2,5,6);2H2,1H3,(H3,4,5,6);3H,2H2,1H3;1H
InChIKeyXNWRJVHSNJSYNU-UHFFFAOYSA-N
MW396.36 g/mol
LogP1.14
Rot. Bonds2

About ethanol;ethylthiourea;methyl N'-ethylcarbamimidothioate;hydroiodide

ethanol;ethylthiourea;methyl N'-ethylcarbamimidothioate;hydroiodide (PubChem CID 159808778) has the molecular formula C9H25IN4OS2 and a molecular weight of 396.36 g/mol. Its IUPAC name is ethanol;ethylthiourea;methyl N'-ethylcarbamimidothioate;hydroiodide.

Molecular Properties

Compound Nameethanol;ethylthiourea;methyl N'-ethylcarbamimidothioate;hydroiodide
PubChem CID159808778
Molecular FormulaC9H25IN4OS2
Molecular Weight396.36 g/mol
Exact Mass396.05
IUPAC Nameethanol;ethylthiourea;methyl N'-ethylcarbamimidothioate;hydroiodide
SMILESCC/N=C(/N)SC.CCNC(N)=S.CCO.I
InChIInChI=1S/C4H10N2S.C3H8N2S.C2H6O.HI/c1-3-6-4(5)7-2;1-2-5-3(4)6;1-2-3;/h3H2,1-2H3,(H2,5,6);2H2,1H3,(H3,4,5,6);3H,2H2,1H3;1H
InChIKeyXNWRJVHSNJSYNU-UHFFFAOYSA-N
XLogP1.14
TPSA96.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanol;ethylthiourea;methyl N'-ethylcarbamimidothioate;hydroiodide?
The IUPAC name of ethanol;ethylthiourea;methyl N'-ethylcarbamimidothioate;hydroiodide (CID 159808778) is ethanol;ethylthiourea;methyl N'-ethylcarbamimidothioate;hydroiodide.
What is the SMILES notation for ethanol;ethylthiourea;methyl N'-ethylcarbamimidothioate;hydroiodide?
The canonical SMILES for ethanol;ethylthiourea;methyl N'-ethylcarbamimidothioate;hydroiodide is CC/N=C(/N)SC.CCNC(N)=S.CCO.I.
What is the InChIKey of ethanol;ethylthiourea;methyl N'-ethylcarbamimidothioate;hydroiodide?
The InChIKey is XNWRJVHSNJSYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2S.C3H8N2S.C2H6O.HI/c1-3-6-4(5)7-2;1-2-5-3(4)6;1-2-3;/h3H2,1-2H3,(H2,5,6);2H2,1H3,(H3,4,5,6);3H,2H2,1H3;1H.
What are the key properties of ethanol;ethylthiourea;methyl N'-ethylcarbamimidothioate;hydroiodide?
ethanol;ethylthiourea;methyl N'-ethylcarbamimidothioate;hydroiodide has a molecular weight of 396.36 g/mol, XLogP of 1.14, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethylthiourea;methyl N'-ethylcarbamimidothioate;hydroiodide is sourced from PubChem (CID 159808778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).