methyl (E)-3-(dimethylamino)prop-2-enimidothioate;hydroiodide

C6H13IN2S — CID 11659083

IUPACmethyl (E)-3-(dimethylamino)prop-2-enimidothioate;hydroiodide
SMILESI.[H]/N=C(/C=C/N(C)C)SC
InChIInChI=1S/C6H12N2S.HI/c1-8(2)5-4-6(7)9-3;/h4-5,7H,1-3H3;1H/b5-4+,7-6-;
InChIKeyLWSOHHGRFVNDAK-NDOZFENSSA-N
MW272.16 g/mol
LogP2.02
Rot. Bonds2

About methyl (E)-3-(dimethylamino)prop-2-enimidothioate;hydroiodide

methyl (E)-3-(dimethylamino)prop-2-enimidothioate;hydroiodide (PubChem CID 11659083) has the molecular formula C6H13IN2S and a molecular weight of 272.16 g/mol. Its IUPAC name is methyl (E)-3-(dimethylamino)prop-2-enimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl (E)-3-(dimethylamino)prop-2-enimidothioate;hydroiodide
PubChem CID11659083
Molecular FormulaC6H13IN2S
Molecular Weight272.16 g/mol
Exact Mass271.98
IUPAC Namemethyl (E)-3-(dimethylamino)prop-2-enimidothioate;hydroiodide
SMILESI.[H]/N=C(/C=C/N(C)C)SC
InChIInChI=1S/C6H12N2S.HI/c1-8(2)5-4-6(7)9-3;/h4-5,7H,1-3H3;1H/b5-4+,7-6-;
InChIKeyLWSOHHGRFVNDAK-NDOZFENSSA-N
XLogP2.02
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(dimethylamino)prop-2-enimidothioate;hydroiodide?
The IUPAC name of methyl (E)-3-(dimethylamino)prop-2-enimidothioate;hydroiodide (CID 11659083) is methyl (E)-3-(dimethylamino)prop-2-enimidothioate;hydroiodide.
What is the SMILES notation for methyl (E)-3-(dimethylamino)prop-2-enimidothioate;hydroiodide?
The canonical SMILES for methyl (E)-3-(dimethylamino)prop-2-enimidothioate;hydroiodide is I.[H]/N=C(/C=C/N(C)C)SC.
What is the InChIKey of methyl (E)-3-(dimethylamino)prop-2-enimidothioate;hydroiodide?
The InChIKey is LWSOHHGRFVNDAK-NDOZFENSSA-N. The full InChI is InChI=1S/C6H12N2S.HI/c1-8(2)5-4-6(7)9-3;/h4-5,7H,1-3H3;1H/b5-4+,7-6-;.
What are the key properties of methyl (E)-3-(dimethylamino)prop-2-enimidothioate;hydroiodide?
methyl (E)-3-(dimethylamino)prop-2-enimidothioate;hydroiodide has a molecular weight of 272.16 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(dimethylamino)prop-2-enimidothioate;hydroiodide is sourced from PubChem (CID 11659083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).