zinc;(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-sulfenatomethanimine;(E)-benzylsulfanyl-[(E)-(2-bromophenyl)methylidenehydrazinylidene]-sulfidomethane

C30H24Br2N4OS4Zn — CID 71626054

IUPACzinc;(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-sulfenatomethanimine;(E)-benzylsulfanyl-[(E)-(2-bromophenyl)methylidenehydrazinylidene]-sulfidomethane
SMILES[O-]S/C(=N\N=C\c1ccccc1Br)SCc1ccccc1.[S-]/C(=N\N=C\c1ccccc1Br)SCc1ccccc1.[Zn+2]
InChIInChI=1S/C15H13BrN2OS2.C15H13BrN2S2.Zn/c16-14-9-5-4-8-13(14)10-17-18-15(21-19)20-11-12-6-2-1-3-7-12;16-14-9-5-4-8-13(14)10-17-18-15(19)20-11-12-6-2-1-3-7-12;/h1-10,19H,11H2;1-10H,11H2,(H,18,19);/q;;+2/p-2/b17-10+,18-15-;17-10+;
InChIKeyMUYXNPDDZJBSJY-BMWUMQNVSA-L
MW810.02 g/mol
LogP9.55
Rot. Bonds8

About zinc;(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-sulfenatomethanimine;(E)-benzylsulfanyl-[(E)-(2-bromophenyl)methylidenehydrazinylidene]-sulfidomethane

zinc;(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-sulfenatomethanimine;(E)-benzylsulfanyl-[(E)-(2-bromophenyl)methylidenehydrazinylidene]-sulfidomethane (PubChem CID 71626054) has the molecular formula C30H24Br2N4OS4Zn and a molecular weight of 810.02 g/mol. Its IUPAC name is zinc;(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-sulfenatomethanimine;(E)-benzylsulfanyl-[(E)-(2-bromophenyl)methylidenehydrazinylidene]-sulfidomethane.

Molecular Properties

Compound Namezinc;(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-sulfenatomethanimine;(E)-benzylsulfanyl-[(E)-(2-bromophenyl)methylidenehydrazinylidene]-sulfidomethane
PubChem CID71626054
Molecular FormulaC30H24Br2N4OS4Zn
Molecular Weight810.02 g/mol
Exact Mass805.85
IUPAC Namezinc;(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-sulfenatomethanimine;(E)-benzylsulfanyl-[(E)-(2-bromophenyl)methylidenehydrazinylidene]-sulfidomethane
SMILES[O-]S/C(=N\N=C\c1ccccc1Br)SCc1ccccc1.[S-]/C(=N\N=C\c1ccccc1Br)SCc1ccccc1.[Zn+2]
InChIInChI=1S/C15H13BrN2OS2.C15H13BrN2S2.Zn/c16-14-9-5-4-8-13(14)10-17-18-15(21-19)20-11-12-6-2-1-3-7-12;16-14-9-5-4-8-13(14)10-17-18-15(19)20-11-12-6-2-1-3-7-12;/h1-10,19H,11H2;1-10H,11H2,(H,18,19);/q;;+2/p-2/b17-10+,18-15-;17-10+;
InChIKeyMUYXNPDDZJBSJY-BMWUMQNVSA-L
XLogP9.55
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.02
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

S-Benzyl 3-(2-bromobenzylidene)dithiocarbazate
CID 139073294
(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-hydroxysulfanylmethanimine
CID 71626056

Frequently Asked Questions

What is the IUPAC name of zinc;(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-sulfenatomethanimine;(E)-benzylsulfanyl-[(E)-(2-bromophenyl)methylidenehydrazinylidene]-sulfidomethane?
The IUPAC name of zinc;(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-sulfenatomethanimine;(E)-benzylsulfanyl-[(E)-(2-bromophenyl)methylidenehydrazinylidene]-sulfidomethane (CID 71626054) is zinc;(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-sulfenatomethanimine;(E)-benzylsulfanyl-[(E)-(2-bromophenyl)methylidenehydrazinylidene]-sulfidomethane.
What is the SMILES notation for zinc;(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-sulfenatomethanimine;(E)-benzylsulfanyl-[(E)-(2-bromophenyl)methylidenehydrazinylidene]-sulfidomethane?
The canonical SMILES for zinc;(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-sulfenatomethanimine;(E)-benzylsulfanyl-[(E)-(2-bromophenyl)methylidenehydrazinylidene]-sulfidomethane is [O-]S/C(=N\N=C\c1ccccc1Br)SCc1ccccc1.[S-]/C(=N\N=C\c1ccccc1Br)SCc1ccccc1.[Zn+2].
What is the InChIKey of zinc;(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-sulfenatomethanimine;(E)-benzylsulfanyl-[(E)-(2-bromophenyl)methylidenehydrazinylidene]-sulfidomethane?
The InChIKey is MUYXNPDDZJBSJY-BMWUMQNVSA-L. The full InChI is InChI=1S/C15H13BrN2OS2.C15H13BrN2S2.Zn/c16-14-9-5-4-8-13(14)10-17-18-15(21-19)20-11-12-6-2-1-3-7-12;16-14-9-5-4-8-13(14)10-17-18-15(19)20-11-12-6-2-1-3-7-12;/h1-10,19H,11H2;1-10H,11H2,(H,18,19);/q;;+2/p-2/b17-10+,18-15-;17-10+;.
What are the key properties of zinc;(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-sulfenatomethanimine;(E)-benzylsulfanyl-[(E)-(2-bromophenyl)methylidenehydrazinylidene]-sulfidomethane?
zinc;(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-sulfenatomethanimine;(E)-benzylsulfanyl-[(E)-(2-bromophenyl)methylidenehydrazinylidene]-sulfidomethane has a molecular weight of 810.02 g/mol, XLogP of 9.55, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-sulfenatomethanimine;(E)-benzylsulfanyl-[(E)-(2-bromophenyl)methylidenehydrazinylidene]-sulfidomethane is sourced from PubChem (CID 71626054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).