N'-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide

C18H23F3N4OS — CID 66840754

IUPACN'-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C(F)(F)F)c(Oc2nc(C(C)(C)C)ns2)cc1C
InChIInChI=1S/C18H23F3N4OS/c1-7-25(6)10-22-13-9-12(18(19,20)21)14(8-11(13)2)26-16-23-15(24-27-16)17(3,4)5/h8-10H,7H2,1-6H3/b22-10+
InChIKeyOOTLCYVQWVVGQF-LSHDLFTRSA-N
MW400.47 g/mol
LogP5.57
Rot. Bonds5

About N'-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 66840754) has the molecular formula C18H23F3N4OS and a molecular weight of 400.47 g/mol. Its IUPAC name is N'-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID66840754
Molecular FormulaC18H23F3N4OS
Molecular Weight400.47 g/mol
Exact Mass400.15
IUPAC NameN'-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C(F)(F)F)c(Oc2nc(C(C)(C)C)ns2)cc1C
InChIInChI=1S/C18H23F3N4OS/c1-7-25(6)10-22-13-9-12(18(19,20)21)14(8-11(13)2)26-16-23-15(24-27-16)17(3,4)5/h8-10H,7H2,1-6H3/b22-10+
InChIKeyOOTLCYVQWVVGQF-LSHDLFTRSA-N
XLogP5.57
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.57
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide (CID 66840754) is N'-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C(F)(F)F)c(Oc2nc(C(C)(C)C)ns2)cc1C.
What is the InChIKey of N'-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is OOTLCYVQWVVGQF-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H23F3N4OS/c1-7-25(6)10-22-13-9-12(18(19,20)21)14(8-11(13)2)26-16-23-15(24-27-16)17(3,4)5/h8-10H,7H2,1-6H3/b22-10+.
What are the key properties of N'-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 400.47 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 66840754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).