(E)-1-(5-bromo-1H-pyrazolo[3,4-b]pyridin-6-yl)-N-tert-butylsulfanylmethanimine

C11H13BrN4S — CID 142466340

IUPAC(E)-1-(5-bromo-1H-pyrazolo[3,4-b]pyridin-6-yl)-N-tert-butylsulfanylmethanimine
SMILESCC(C)(C)S/N=C/c1nc2[nH]ncc2cc1Br
InChIInChI=1S/C11H13BrN4S/c1-11(2,3)17-14-6-9-8(12)4-7-5-13-16-10(7)15-9/h4-6H,1-3H3,(H,13,15,16)/b14-6+
InChIKeyXKRUGPDVVWCJQA-MKMNVTDBSA-N
MW313.22 g/mol
LogP3.59
Rot. Bonds2

About (E)-1-(5-bromo-1H-pyrazolo[3,4-b]pyridin-6-yl)-N-tert-butylsulfanylmethanimine

(E)-1-(5-bromo-1H-pyrazolo[3,4-b]pyridin-6-yl)-N-tert-butylsulfanylmethanimine (PubChem CID 142466340) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is (E)-1-(5-bromo-1H-pyrazolo[3,4-b]pyridin-6-yl)-N-tert-butylsulfanylmethanimine.

Molecular Properties

Compound Name(E)-1-(5-bromo-1H-pyrazolo[3,4-b]pyridin-6-yl)-N-tert-butylsulfanylmethanimine
PubChem CID142466340
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name(E)-1-(5-bromo-1H-pyrazolo[3,4-b]pyridin-6-yl)-N-tert-butylsulfanylmethanimine
SMILESCC(C)(C)S/N=C/c1nc2[nH]ncc2cc1Br
InChIInChI=1S/C11H13BrN4S/c1-11(2,3)17-14-6-9-8(12)4-7-5-13-16-10(7)15-9/h4-6H,1-3H3,(H,13,15,16)/b14-6+
InChIKeyXKRUGPDVVWCJQA-MKMNVTDBSA-N
XLogP3.59
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.59
H-Bond Donors ≤ 51
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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Related Compounds

(Z)-N-tert-butylsulfanyl-1-(3,6-dibromo-2-pyridinyl)methanimine
CID 134275991
(E)-N-tert-butylsulfanyl-1-(3,5-ditert-butylphenyl)methanimine
CID 130474035
5-[3-(tert-butylsulfanyliminomethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 173487861
N-tert-butyl-1H-pyrazolo[3,4-b]pyridin-5-amine
CID 146426856
5-fluoro-6-methyl-1H-pyrazolo[3,4-b]pyridine
CID 123691976
N-(5-bromo-1H-indazol-6-yl)formamide
CID 168653243
5-bromo-6-fluoro-1H-indazole
CID 46863923
methyl 5-bromo-6-chloro-1H-indazole-7-carboxylate
CID 164940209
5-bromo-1H-indazol-6-ol
CID 135742438
5-methyl-1H-pyrazolo[5,4-c]pyridazine
CID 144654603
1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-tert-butylthiourea
CID 4131210
(E)-1-(4-bromo-1H-pyrazol-5-yl)-N-methoxymethanimine
CID 135821456

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromo-1H-pyrazolo[3,4-b]pyridin-6-yl)-N-tert-butylsulfanylmethanimine?
The IUPAC name of (E)-1-(5-bromo-1H-pyrazolo[3,4-b]pyridin-6-yl)-N-tert-butylsulfanylmethanimine (CID 142466340) is (E)-1-(5-bromo-1H-pyrazolo[3,4-b]pyridin-6-yl)-N-tert-butylsulfanylmethanimine.
What is the SMILES notation for (E)-1-(5-bromo-1H-pyrazolo[3,4-b]pyridin-6-yl)-N-tert-butylsulfanylmethanimine?
The canonical SMILES for (E)-1-(5-bromo-1H-pyrazolo[3,4-b]pyridin-6-yl)-N-tert-butylsulfanylmethanimine is CC(C)(C)S/N=C/c1nc2[nH]ncc2cc1Br.
What is the InChIKey of (E)-1-(5-bromo-1H-pyrazolo[3,4-b]pyridin-6-yl)-N-tert-butylsulfanylmethanimine?
The InChIKey is XKRUGPDVVWCJQA-MKMNVTDBSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-11(2,3)17-14-6-9-8(12)4-7-5-13-16-10(7)15-9/h4-6H,1-3H3,(H,13,15,16)/b14-6+.
What are the key properties of (E)-1-(5-bromo-1H-pyrazolo[3,4-b]pyridin-6-yl)-N-tert-butylsulfanylmethanimine?
(E)-1-(5-bromo-1H-pyrazolo[3,4-b]pyridin-6-yl)-N-tert-butylsulfanylmethanimine has a molecular weight of 313.22 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromo-1H-pyrazolo[3,4-b]pyridin-6-yl)-N-tert-butylsulfanylmethanimine is sourced from PubChem (CID 142466340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).