(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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Related Compounds

(1E)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53294740
(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanimidate
CID 53294436
(1E)-2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate
CID 53294484
(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate
CID 53294586
(1E)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53277488
2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride
CID 151547713
(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53294924
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-dimethylethanamine
CID 747180
2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-dimethylpyrimidine
CID 802777
(1E)-2-benzylsulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate
CID 53293965
(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53295334
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid
CID 119200702

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).