(1E)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate

C16H19N5O2S — CID 53277488

IUPAC(1E)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCC(C)c1ccc(C#N)c(SC/C([O-])=N\c2c[n+](C(C)C)no2)n1
InChIInChI=1S/C16H19N5O2S/c1-10(2)13-6-5-12(7-17)16(18-13)24-9-14(22)19-15-8-21(11(3)4)20-23-15/h5-6,8,10-11H,9H2,1-4H3
InChIKeyLNOOIXBFSWVZHN-UHFFFAOYSA-N
MW345.43 g/mol
LogP2.12
Rot. Bonds6

About (1E)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate

(1E)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53277488) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is (1E)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53277488
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name(1E)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCC(C)c1ccc(C#N)c(SC/C([O-])=N\c2c[n+](C(C)C)no2)n1
InChIInChI=1S/C16H19N5O2S/c1-10(2)13-6-5-12(7-17)16(18-13)24-9-14(22)19-15-8-21(11(3)4)20-23-15/h5-6,8,10-11H,9H2,1-4H3
InChIKeyLNOOIXBFSWVZHN-UHFFFAOYSA-N
XLogP2.12
TPSA102.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.12
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-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate (CID 53277488) is (1E)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1E)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate is CC(C)c1ccc(C#N)c(SC/C([O-])=N\c2c[n+](C(C)C)no2)n1.
What is the InChIKey of (1E)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is LNOOIXBFSWVZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-10(2)13-6-5-12(7-17)16(18-13)24-9-14(22)19-15-8-21(11(3)4)20-23-15/h5-6,8,10-11H,9H2,1-4H3.
What are the key properties of (1E)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 345.43 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53277488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).