(1Z)-2-phenylsulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate

C13H15N3O2S — CID 53277302

IUPAC(1Z)-2-phenylsulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCC(C)[n+]1cc(/N=C(\[O-])CSc2ccccc2)on1
InChIInChI=1S/C13H15N3O2S/c1-10(2)16-8-13(18-15-16)14-12(17)9-19-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3
InChIKeyKMHHMQFLGVNROZ-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.73
Rot. Bonds5

About (1Z)-2-phenylsulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate

(1Z)-2-phenylsulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53277302) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is (1Z)-2-phenylsulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1Z)-2-phenylsulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53277302
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name(1Z)-2-phenylsulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCC(C)[n+]1cc(/N=C(\[O-])CSc2ccccc2)on1
InChIInChI=1S/C13H15N3O2S/c1-10(2)16-8-13(18-15-16)14-12(17)9-19-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3
InChIKeyKMHHMQFLGVNROZ-UHFFFAOYSA-N
XLogP1.73
TPSA65.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze (1Z)-2-phenylsulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-phenylsulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1Z)-2-phenylsulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate (CID 53277302) is (1Z)-2-phenylsulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1Z)-2-phenylsulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1Z)-2-phenylsulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate is CC(C)[n+]1cc(/N=C(\[O-])CSc2ccccc2)on1.
What is the InChIKey of (1Z)-2-phenylsulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is KMHHMQFLGVNROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-10(2)16-8-13(18-15-16)14-12(17)9-19-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3.
What are the key properties of (1Z)-2-phenylsulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
(1Z)-2-phenylsulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 277.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-phenylsulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53277302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).