1-[(4-bromophenyl)methylsulfanyl]-1-butylsulfanyl-N-pyridin-3-ylmethanimine

C17H19BrN2S2 — CID 3039835

IUPAC1-[(4-bromophenyl)methylsulfanyl]-1-butylsulfanyl-N-pyridin-3-ylmethanimine
SMILESCCCCS/C(=N\c1cccnc1)SCc1ccc(Br)cc1
InChIInChI=1S/C17H19BrN2S2/c1-2-3-11-21-17(20-16-5-4-10-19-12-16)22-13-14-6-8-15(18)9-7-14/h4-10,12H,2-3,11,13H2,1H3/b20-17+
InChIKeyIHTVTQGKMVASKX-LVZFUZTISA-N
MW395.39 g/mol
LogP6.30
Rot. Bonds6

About 1-[(4-bromophenyl)methylsulfanyl]-1-butylsulfanyl-N-pyridin-3-ylmethanimine

1-[(4-bromophenyl)methylsulfanyl]-1-butylsulfanyl-N-pyridin-3-ylmethanimine (PubChem CID 3039835) has the molecular formula C17H19BrN2S2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfanyl]-1-butylsulfanyl-N-pyridin-3-ylmethanimine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfanyl]-1-butylsulfanyl-N-pyridin-3-ylmethanimine
PubChem CID3039835
Molecular FormulaC17H19BrN2S2
Molecular Weight395.39 g/mol
Exact Mass394.02
IUPAC Name1-[(4-bromophenyl)methylsulfanyl]-1-butylsulfanyl-N-pyridin-3-ylmethanimine
SMILESCCCCS/C(=N\c1cccnc1)SCc1ccc(Br)cc1
InChIInChI=1S/C17H19BrN2S2/c1-2-3-11-21-17(20-16-5-4-10-19-12-16)22-13-14-6-8-15(18)9-7-14/h4-10,12H,2-3,11,13H2,1H3/b20-17+
InChIKeyIHTVTQGKMVASKX-LVZFUZTISA-N
XLogP6.30
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.39
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methylsulfanyl]-1-(2-methylbutan-2-ylsulfanyl)-N-pyridin-3-ylmethanimine
CID 21151441
ethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride
CID 45260365
3-methylbutan-2-yl 1-[(4-tert-butylphenyl)methylsulfanyl]-N-pyridin-3-ylmethanimidate
CID 90473061
methyl N-(4-pentylbenzoyl)-N'-pyridin-3-ylcarbamimidothioate
CID 135416801
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine
CID 6892322
4-butyl-N-(pyridin-3-ylmethyl)aniline
CID 28675603
3-(ethylsulfanylmethyl)pyridine
CID 3025109
N-pyridin-3-ylbutan-1-imine
CID 18352171
3-ethylpyridine
CID 10823
3-bromo-4-methylimino-1-pyridin-3-ylbut-2-en-2-amine
CID 146907148
3-[1-chloro-3-(chloromethyl)oct-2-en-2-yl]pyridine
CID 67620865
bromomethane;pyridin-3-ylmethanol
CID 158702197

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfanyl]-1-butylsulfanyl-N-pyridin-3-ylmethanimine?
The IUPAC name of 1-[(4-bromophenyl)methylsulfanyl]-1-butylsulfanyl-N-pyridin-3-ylmethanimine (CID 3039835) is 1-[(4-bromophenyl)methylsulfanyl]-1-butylsulfanyl-N-pyridin-3-ylmethanimine.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfanyl]-1-butylsulfanyl-N-pyridin-3-ylmethanimine?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfanyl]-1-butylsulfanyl-N-pyridin-3-ylmethanimine is CCCCS/C(=N\c1cccnc1)SCc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfanyl]-1-butylsulfanyl-N-pyridin-3-ylmethanimine?
The InChIKey is IHTVTQGKMVASKX-LVZFUZTISA-N. The full InChI is InChI=1S/C17H19BrN2S2/c1-2-3-11-21-17(20-16-5-4-10-19-12-16)22-13-14-6-8-15(18)9-7-14/h4-10,12H,2-3,11,13H2,1H3/b20-17+.
What are the key properties of 1-[(4-bromophenyl)methylsulfanyl]-1-butylsulfanyl-N-pyridin-3-ylmethanimine?
1-[(4-bromophenyl)methylsulfanyl]-1-butylsulfanyl-N-pyridin-3-ylmethanimine has a molecular weight of 395.39 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylsulfanyl]-1-butylsulfanyl-N-pyridin-3-ylmethanimine is sourced from PubChem (CID 3039835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).