(E)-N-tert-butylsulfanyl-1-[6-(4-fluorophenoxy)-2-pyridinyl]-1-(5-methylthiophen-3-yl)methanimine

C21H21FN2OS2 — CID 144923381

IUPAC(E)-N-tert-butylsulfanyl-1-[6-(4-fluorophenoxy)-2-pyridinyl]-1-(5-methylthiophen-3-yl)methanimine
SMILESCc1cc(/C(=N\SC(C)(C)C)c2cccc(Oc3ccc(F)cc3)n2)cs1
InChIInChI=1S/C21H21FN2OS2/c1-14-12-15(13-26-14)20(24-27-21(2,3)4)18-6-5-7-19(23-18)25-17-10-8-16(22)9-11-17/h5-13H,1-4H3/b24-20+
InChIKeyNYLKRGSTGDOYIC-HIXSDJFHSA-N
MW400.54 g/mol
LogP6.67
Rot. Bonds5

About (E)-N-tert-butylsulfanyl-1-[6-(4-fluorophenoxy)-2-pyridinyl]-1-(5-methylthiophen-3-yl)methanimine

(E)-N-tert-butylsulfanyl-1-[6-(4-fluorophenoxy)-2-pyridinyl]-1-(5-methylthiophen-3-yl)methanimine (PubChem CID 144923381) has the molecular formula C21H21FN2OS2 and a molecular weight of 400.54 g/mol. Its IUPAC name is (E)-N-tert-butylsulfanyl-1-[6-(4-fluorophenoxy)-2-pyridinyl]-1-(5-methylthiophen-3-yl)methanimine.

Molecular Properties

Compound Name(E)-N-tert-butylsulfanyl-1-[6-(4-fluorophenoxy)-2-pyridinyl]-1-(5-methylthiophen-3-yl)methanimine
PubChem CID144923381
Molecular FormulaC21H21FN2OS2
Molecular Weight400.54 g/mol
Exact Mass400.11
IUPAC Name(E)-N-tert-butylsulfanyl-1-[6-(4-fluorophenoxy)-2-pyridinyl]-1-(5-methylthiophen-3-yl)methanimine
SMILESCc1cc(/C(=N\SC(C)(C)C)c2cccc(Oc3ccc(F)cc3)n2)cs1
InChIInChI=1S/C21H21FN2OS2/c1-14-12-15(13-26-14)20(24-27-21(2,3)4)18-6-5-7-19(23-18)25-17-10-8-16(22)9-11-17/h5-13H,1-4H3/b24-20+
InChIKeyNYLKRGSTGDOYIC-HIXSDJFHSA-N
XLogP6.67
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-tert-butylsulfanyl-1-[6-(4-fluorophenoxy)-2-pyridinyl]-1-(5-methylthiophen-3-yl)methanimine 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 (E)-N-tert-butylsulfanyl-1-[6-(4-fluorophenoxy)-2-pyridinyl]-1-(5-methylthiophen-3-yl)methanimine?
The IUPAC name of (E)-N-tert-butylsulfanyl-1-[6-(4-fluorophenoxy)-2-pyridinyl]-1-(5-methylthiophen-3-yl)methanimine (CID 144923381) is (E)-N-tert-butylsulfanyl-1-[6-(4-fluorophenoxy)-2-pyridinyl]-1-(5-methylthiophen-3-yl)methanimine.
What is the SMILES notation for (E)-N-tert-butylsulfanyl-1-[6-(4-fluorophenoxy)-2-pyridinyl]-1-(5-methylthiophen-3-yl)methanimine?
The canonical SMILES for (E)-N-tert-butylsulfanyl-1-[6-(4-fluorophenoxy)-2-pyridinyl]-1-(5-methylthiophen-3-yl)methanimine is Cc1cc(/C(=N\SC(C)(C)C)c2cccc(Oc3ccc(F)cc3)n2)cs1.
What is the InChIKey of (E)-N-tert-butylsulfanyl-1-[6-(4-fluorophenoxy)-2-pyridinyl]-1-(5-methylthiophen-3-yl)methanimine?
The InChIKey is NYLKRGSTGDOYIC-HIXSDJFHSA-N. The full InChI is InChI=1S/C21H21FN2OS2/c1-14-12-15(13-26-14)20(24-27-21(2,3)4)18-6-5-7-19(23-18)25-17-10-8-16(22)9-11-17/h5-13H,1-4H3/b24-20+.
What are the key properties of (E)-N-tert-butylsulfanyl-1-[6-(4-fluorophenoxy)-2-pyridinyl]-1-(5-methylthiophen-3-yl)methanimine?
(E)-N-tert-butylsulfanyl-1-[6-(4-fluorophenoxy)-2-pyridinyl]-1-(5-methylthiophen-3-yl)methanimine has a molecular weight of 400.54 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butylsulfanyl-1-[6-(4-fluorophenoxy)-2-pyridinyl]-1-(5-methylthiophen-3-yl)methanimine is sourced from PubChem (CID 144923381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).