(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanimidate

C12H16N6O2S — CID 53294408

IUPAC(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanimidate
SMILESCc1cc(C)nc(SC/C([O-])=N\c2c[n+](N(C)C)no2)n1
InChIInChI=1S/C12H16N6O2S/c1-8-5-9(2)14-12(13-8)21-7-10(19)15-11-6-18(16-20-11)17(3)4/h5-6H,7H2,1-4H3
InChIKeyUPSIIUSVZRUHIN-UHFFFAOYSA-N
MW308.37 g/mol
LogP-0.25
Rot. Bonds5

About (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanimidate

(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanimidate (PubChem CID 53294408) has the molecular formula C12H16N6O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanimidate.

Molecular Properties

Compound Name(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanimidate
PubChem CID53294408
Molecular FormulaC12H16N6O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Name(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanimidate
SMILESCc1cc(C)nc(SC/C([O-])=N\c2c[n+](N(C)C)no2)n1
InChIInChI=1S/C12H16N6O2S/c1-8-5-9(2)14-12(13-8)21-7-10(19)15-11-6-18(16-20-11)17(3)4/h5-6H,7H2,1-4H3
InChIKeyUPSIIUSVZRUHIN-UHFFFAOYSA-N
XLogP-0.25
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 5-0.25
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-(4,6-dimethylpyrimidin-2-yl)sulfanylethanimidate?
The IUPAC name of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanimidate (CID 53294408) is (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanimidate.
What is the SMILES notation for (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanimidate?
The canonical SMILES for (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanimidate is Cc1cc(C)nc(SC/C([O-])=N\c2c[n+](N(C)C)no2)n1.
What is the InChIKey of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanimidate?
The InChIKey is UPSIIUSVZRUHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2S/c1-8-5-9(2)14-12(13-8)21-7-10(19)15-11-6-18(16-20-11)17(3)4/h5-6H,7H2,1-4H3.
What are the key properties of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanimidate?
(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanimidate has a molecular weight of 308.37 g/mol, XLogP of -0.25, 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-(4,6-dimethylpyrimidin-2-yl)sulfanylethanimidate is sourced from PubChem (CID 53294408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).