(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-hydroxysulfanylmethanimine

C15H13BrN2OS2 — CID 71626056

IUPAC(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-hydroxysulfanylmethanimine
SMILESOS/C(=N\N=C\c1ccccc1Br)SCc1ccccc1
InChIInChI=1S/C15H13BrN2OS2/c16-14-9-5-4-8-13(14)10-17-18-15(21-19)20-11-12-6-2-1-3-7-12/h1-10,19H,11H2/b17-10+,18-15-
InChIKeyFZSHKMPCPUYJQJ-JWEBSOCCSA-N
MW381.32 g/mol
LogP5.28
Rot. Bonds4

About (E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-hydroxysulfanylmethanimine

(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-hydroxysulfanylmethanimine (PubChem CID 71626056) has the molecular formula C15H13BrN2OS2 and a molecular weight of 381.32 g/mol. Its IUPAC name is (E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-hydroxysulfanylmethanimine.

Molecular Properties

Compound Name(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-hydroxysulfanylmethanimine
PubChem CID71626056
Molecular FormulaC15H13BrN2OS2
Molecular Weight381.32 g/mol
Exact Mass379.97
IUPAC Name(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-hydroxysulfanylmethanimine
SMILESOS/C(=N\N=C\c1ccccc1Br)SCc1ccccc1
InChIInChI=1S/C15H13BrN2OS2/c16-14-9-5-4-8-13(14)10-17-18-15(21-19)20-11-12-6-2-1-3-7-12/h1-10,19H,11H2/b17-10+,18-15-
InChIKeyFZSHKMPCPUYJQJ-JWEBSOCCSA-N
XLogP5.28
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.32
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-benzylideneamino]-2-[(4-bromophenyl)methyl]isothiourea
CID 53248984
benzyl N-[(E)-(2-bromophenyl)methylideneamino]carbamodithioate
CID 71626055
benzaldehyde-S-4-bromobenzylisothiosemicarbazone
CID 129835568
benzyl N'-[(2-bromo-4-fluorophenyl)methylideneamino]carbamimidothioate
CID 168610951
benzyl N'-[(2-bromo-5-fluorophenyl)methylideneamino]carbamimidothioate
CID 168610960
benzyl N'-[(2-bromo-6-fluorophenyl)methylideneamino]carbamimidothioate
CID 168611011
benzyl N'-[(2-bromo-3-fluorophenyl)methylideneamino]carbamimidothioate
CID 168611111
benzyl N'-[(2-bromo-3,5-difluorophenyl)methylideneamino]carbamimidothioate
CID 168611267
(4-bromophenyl)methyl N'-(benzylideneamino)carbamimidothioate
CID 3620999
zinc;(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-sulfenatomethanimine;(E)-benzylsulfanyl-[(E)-(2-bromophenyl)methylidenehydrazinylidene]-sulfidomethane
CID 71626054
benzyl N'-[(3-bromophenyl)methylideneamino]carbamimidothioate
CID 168600576
benzyl N'-[(4-bromophenyl)methylideneamino]carbamimidothioate
CID 168600579

Frequently Asked Questions

What is the IUPAC name of (E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-hydroxysulfanylmethanimine?
The IUPAC name of (E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-hydroxysulfanylmethanimine (CID 71626056) is (E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-hydroxysulfanylmethanimine.
What is the SMILES notation for (E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-hydroxysulfanylmethanimine?
The canonical SMILES for (E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-hydroxysulfanylmethanimine is OS/C(=N\N=C\c1ccccc1Br)SCc1ccccc1.
What is the InChIKey of (E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-hydroxysulfanylmethanimine?
The InChIKey is FZSHKMPCPUYJQJ-JWEBSOCCSA-N. The full InChI is InChI=1S/C15H13BrN2OS2/c16-14-9-5-4-8-13(14)10-17-18-15(21-19)20-11-12-6-2-1-3-7-12/h1-10,19H,11H2/b17-10+,18-15-.
What are the key properties of (E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-hydroxysulfanylmethanimine?
(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-hydroxysulfanylmethanimine has a molecular weight of 381.32 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-hydroxysulfanylmethanimine is sourced from PubChem (CID 71626056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).