(E)-1-(2-bromo-1,3-thiazol-5-yl)-N-tert-butylsulfanylmethanimine

C8H11BrN2S2 — CID 176960204

IUPAC(E)-1-(2-bromo-1,3-thiazol-5-yl)-N-tert-butylsulfanylmethanimine
SMILESCC(C)(C)S/N=C/c1cnc(Br)s1
InChIInChI=1S/C8H11BrN2S2/c1-8(2,3)13-11-5-6-4-10-7(9)12-6/h4-5H,1-3H3/b11-5+
InChIKeyKNRMBXFODKIDFI-VZUCSPMQSA-N
MW279.23 g/mol
LogP3.77
Rot. Bonds2

About (E)-1-(2-bromo-1,3-thiazol-5-yl)-N-tert-butylsulfanylmethanimine

(E)-1-(2-bromo-1,3-thiazol-5-yl)-N-tert-butylsulfanylmethanimine (PubChem CID 176960204) has the molecular formula C8H11BrN2S2 and a molecular weight of 279.23 g/mol. Its IUPAC name is (E)-1-(2-bromo-1,3-thiazol-5-yl)-N-tert-butylsulfanylmethanimine.

Molecular Properties

Compound Name(E)-1-(2-bromo-1,3-thiazol-5-yl)-N-tert-butylsulfanylmethanimine
PubChem CID176960204
Molecular FormulaC8H11BrN2S2
Molecular Weight279.23 g/mol
Exact Mass277.95
IUPAC Name(E)-1-(2-bromo-1,3-thiazol-5-yl)-N-tert-butylsulfanylmethanimine
SMILESCC(C)(C)S/N=C/c1cnc(Br)s1
InChIInChI=1S/C8H11BrN2S2/c1-8(2,3)13-11-5-6-4-10-7(9)12-6/h4-5H,1-3H3/b11-5+
InChIKeyKNRMBXFODKIDFI-VZUCSPMQSA-N
XLogP3.77
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-bromo-1,3-thiazol-5-yl)-N-tert-butylsulfanylmethanimine?
The IUPAC name of (E)-1-(2-bromo-1,3-thiazol-5-yl)-N-tert-butylsulfanylmethanimine (CID 176960204) is (E)-1-(2-bromo-1,3-thiazol-5-yl)-N-tert-butylsulfanylmethanimine.
What is the SMILES notation for (E)-1-(2-bromo-1,3-thiazol-5-yl)-N-tert-butylsulfanylmethanimine?
The canonical SMILES for (E)-1-(2-bromo-1,3-thiazol-5-yl)-N-tert-butylsulfanylmethanimine is CC(C)(C)S/N=C/c1cnc(Br)s1.
What is the InChIKey of (E)-1-(2-bromo-1,3-thiazol-5-yl)-N-tert-butylsulfanylmethanimine?
The InChIKey is KNRMBXFODKIDFI-VZUCSPMQSA-N. The full InChI is InChI=1S/C8H11BrN2S2/c1-8(2,3)13-11-5-6-4-10-7(9)12-6/h4-5H,1-3H3/b11-5+.
What are the key properties of (E)-1-(2-bromo-1,3-thiazol-5-yl)-N-tert-butylsulfanylmethanimine?
(E)-1-(2-bromo-1,3-thiazol-5-yl)-N-tert-butylsulfanylmethanimine has a molecular weight of 279.23 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-bromo-1,3-thiazol-5-yl)-N-tert-butylsulfanylmethanimine is sourced from PubChem (CID 176960204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).