(1E)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate

C13H17N5O2S — CID 53294740

IUPAC(1E)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCc1cc(C)nc(SC/C([O-])=N\c2c[n+](C(C)C)no2)n1
InChIInChI=1S/C13H17N5O2S/c1-8(2)18-6-12(20-17-18)16-11(19)7-21-13-14-9(3)5-10(4)15-13/h5-6,8H,7H2,1-4H3
InChIKeyQGCSCCPWDUZMEQ-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.13
Rot. Bonds5

About (1E)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate

(1E)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53294740) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is (1E)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53294740
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name(1E)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCc1cc(C)nc(SC/C([O-])=N\c2c[n+](C(C)C)no2)n1
InChIInChI=1S/C13H17N5O2S/c1-8(2)18-6-12(20-17-18)16-11(19)7-21-13-14-9(3)5-10(4)15-13/h5-6,8H,7H2,1-4H3
InChIKeyQGCSCCPWDUZMEQ-UHFFFAOYSA-N
XLogP1.13
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate (CID 53294740) is (1E)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1E)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate is Cc1cc(C)nc(SC/C([O-])=N\c2c[n+](C(C)C)no2)n1.
What is the InChIKey of (1E)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is QGCSCCPWDUZMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-8(2)18-6-12(20-17-18)16-11(19)7-21-13-14-9(3)5-10(4)15-13/h5-6,8H,7H2,1-4H3.
What are the key properties of (1E)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 307.38 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53294740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).