(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate

C10H14N6O2S — CID 53294404

IUPAC(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate
SMILESCN(C)[n+]1cc(/N=C(/[O-])CSc2nccn2C)on1
InChIInChI=1S/C10H14N6O2S/c1-14(2)16-6-9(18-13-16)12-8(17)7-19-10-11-4-5-15(10)3/h4-6H,7H2,1-3H3
InChIKeyFWNUQQGPAILQLO-UHFFFAOYSA-N
MW282.33 g/mol
LogP-0.92
Rot. Bonds5

About (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate

(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate (PubChem CID 53294404) has the molecular formula C10H14N6O2S and a molecular weight of 282.33 g/mol. Its IUPAC name is (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate.

Molecular Properties

Compound Name(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate
PubChem CID53294404
Molecular FormulaC10H14N6O2S
Molecular Weight282.33 g/mol
Exact Mass282.09
IUPAC Name(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate
SMILESCN(C)[n+]1cc(/N=C(/[O-])CSc2nccn2C)on1
InChIInChI=1S/C10H14N6O2S/c1-14(2)16-6-9(18-13-16)12-8(17)7-19-10-11-4-5-15(10)3/h4-6H,7H2,1-3H3
InChIKeyFWNUQQGPAILQLO-UHFFFAOYSA-N
XLogP-0.92
TPSA86.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 5-0.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate?
The IUPAC name of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate (CID 53294404) is (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate.
What is the SMILES notation for (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate?
The canonical SMILES for (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate is CN(C)[n+]1cc(/N=C(/[O-])CSc2nccn2C)on1.
What is the InChIKey of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate?
The InChIKey is FWNUQQGPAILQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2S/c1-14(2)16-6-9(18-13-16)12-8(17)7-19-10-11-4-5-15(10)3/h4-6H,7H2,1-3H3.
What are the key properties of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate?
(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate has a molecular weight of 282.33 g/mol, XLogP of -0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate is sourced from PubChem (CID 53294404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).