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

C21H31N3O2S — CID 135923712

IUPACN-tert-butyl-1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide
SMILESCC(C)(C)c1cc(-c2nsc(/C=[N+](\[O-])C(C)(C)C)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H31N3O2S/c1-19(2,3)14-10-13(11-15(17(14)25)20(4,5)6)18-22-16(27-23-18)12-24(26)21(7,8)9/h10-12,25H,1-9H3/b24-12-
InChIKeyGOPCJWZPWQAJQU-MSXFZWOLSA-N
MW389.57 g/mol
LogP5.23
Rot. Bonds2

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

N-tert-butyl-1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide (PubChem CID 135923712) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is N-tert-butyl-1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide
PubChem CID135923712
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC NameN-tert-butyl-1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide
SMILESCC(C)(C)c1cc(-c2nsc(/C=[N+](\[O-])C(C)(C)C)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H31N3O2S/c1-19(2,3)14-10-13(11-15(17(14)25)20(4,5)6)18-22-16(27-23-18)12-24(26)21(7,8)9/h10-12,25H,1-9H3/b24-12-
InChIKeyGOPCJWZPWQAJQU-MSXFZWOLSA-N
XLogP5.23
TPSA72.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide?
The IUPAC name of N-tert-butyl-1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide (CID 135923712) is N-tert-butyl-1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide?
The canonical SMILES for N-tert-butyl-1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide is CC(C)(C)c1cc(-c2nsc(/C=[N+](\[O-])C(C)(C)C)n2)cc(C(C)(C)C)c1O.
What is the InChIKey of N-tert-butyl-1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide?
The InChIKey is GOPCJWZPWQAJQU-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-19(2,3)14-10-13(11-15(17(14)25)20(4,5)6)18-22-16(27-23-18)12-24(26)21(7,8)9/h10-12,25H,1-9H3/b24-12-.
What are the key properties of N-tert-butyl-1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide?
N-tert-butyl-1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide has a molecular weight of 389.57 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]methanimine oxide is sourced from PubChem (CID 135923712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).