N-tert-butyl-1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide

C14H17N3O2S — CID 25132880

IUPACN-tert-butyl-1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide
SMILESCOc1ccc(-c2nsc(/C=[N+](\[O-])C(C)(C)C)n2)cc1
InChIInChI=1S/C14H17N3O2S/c1-14(2,3)17(18)9-12-15-13(16-20-12)10-5-7-11(19-4)8-6-10/h5-9H,1-4H3/b17-9-
InChIKeyVKLITGIHKAEKDZ-MFOYZWKCSA-N
MW291.38 g/mol
LogP2.94
Rot. Bonds3

About N-tert-butyl-1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide

N-tert-butyl-1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide (PubChem CID 25132880) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-tert-butyl-1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide
PubChem CID25132880
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-tert-butyl-1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide
SMILESCOc1ccc(-c2nsc(/C=[N+](\[O-])C(C)(C)C)n2)cc1
InChIInChI=1S/C14H17N3O2S/c1-14(2,3)17(18)9-12-15-13(16-20-12)10-5-7-11(19-4)8-6-10/h5-9H,1-4H3/b17-9-
InChIKeyVKLITGIHKAEKDZ-MFOYZWKCSA-N
XLogP2.94
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]acetamide
CID 10014953
3,5-Bis(3-methoxyphenyl)-1,2,4-thiadiazole
CID 56837846
3,5-Bis(4-methoxyphenyl)-1,2,4-thiadiazole
CID 596715
3-(4-Methoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 6462339
3-(4-Methoxyphenyl)-1,2,4-thiadiazol-5-amine
CID 16446930
O-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] N,N-diethylcarbamothioate
CID 18525660
[3-(4-Trifluoromethoxyphenyl)[1,2,4]thiadiazol-5-yl]methanol
CID 16756658
5-Bromomethyl-3-(4-trifluoromethoxyphenyl)[1,2,4]thiadiazole
CID 16756659
[5-(4-Trifluoromethoxyphenyl)[1,2,4]thiadiazol-3-yl]methanol
CID 16756775
3-Bromomethyl-5-(4-trifluoromethoxyphenyl)[1,2,4]thiadiazole
CID 16756776
3-[3-(Difluoromethoxy)phenyl]-5-methyl-1,2,4-thiadiazole
CID 20595456
3-[4-(Difluoromethoxy)phenyl]-5-methyl-1,2,4-thiadiazole
CID 20595459

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide?
The IUPAC name of N-tert-butyl-1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide (CID 25132880) is N-tert-butyl-1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide?
The canonical SMILES for N-tert-butyl-1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide is COc1ccc(-c2nsc(/C=[N+](\[O-])C(C)(C)C)n2)cc1.
What is the InChIKey of N-tert-butyl-1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide?
The InChIKey is VKLITGIHKAEKDZ-MFOYZWKCSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-14(2,3)17(18)9-12-15-13(16-20-12)10-5-7-11(19-4)8-6-10/h5-9H,1-4H3/b17-9-.
What are the key properties of N-tert-butyl-1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide?
N-tert-butyl-1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide has a molecular weight of 291.38 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide is sourced from PubChem (CID 25132880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).