(1E)-1-[(2-hydroxyphenyl)methylidene]-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;nickel;quinolin-8-ol

C24H20N4NiO3S — CID 135591817

IUPAC(1E)-1-[(2-hydroxyphenyl)methylidene]-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;nickel;quinolin-8-ol
SMILESO=C1C=CC=C/C1=C\NNC(=S)/N=C/c1ccccc1O.Oc1cccc2cccnc12.[Ni]
InChIInChI=1S/C15H13N3O2S.C9H7NO.Ni/c19-13-7-3-1-5-11(13)9-16-15(21)18-17-10-12-6-2-4-8-14(12)20;11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-10,17,19H,(H,18,21);1-6,11H;/b12-10+,16-9+;;
InChIKeyYTPPYXYHBWFXJG-HTVCYOFBSA-N
MW503.21 g/mol
LogP3.71
Rot. Bonds3

About (1E)-1-[(2-hydroxyphenyl)methylidene]-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;nickel;quinolin-8-ol

(1E)-1-[(2-hydroxyphenyl)methylidene]-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;nickel;quinolin-8-ol (PubChem CID 135591817) has the molecular formula C24H20N4NiO3S and a molecular weight of 503.21 g/mol. Its IUPAC name is (1E)-1-[(2-hydroxyphenyl)methylidene]-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;nickel;quinolin-8-ol.

Molecular Properties

Compound Name(1E)-1-[(2-hydroxyphenyl)methylidene]-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;nickel;quinolin-8-ol
PubChem CID135591817
Molecular FormulaC24H20N4NiO3S
Molecular Weight503.21 g/mol
Exact Mass502.06
IUPAC Name(1E)-1-[(2-hydroxyphenyl)methylidene]-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;nickel;quinolin-8-ol
SMILESO=C1C=CC=C/C1=C\NNC(=S)/N=C/c1ccccc1O.Oc1cccc2cccnc12.[Ni]
InChIInChI=1S/C15H13N3O2S.C9H7NO.Ni/c19-13-7-3-1-5-11(13)9-16-15(21)18-17-10-12-6-2-4-8-14(12)20;11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-10,17,19H,(H,18,21);1-6,11H;/b12-10+,16-9+;;
InChIKeyYTPPYXYHBWFXJG-HTVCYOFBSA-N
XLogP3.71
TPSA106.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.21
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

iron;1-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;quinolin-8-ol
CID 11237309
CID 54604144
CID 54604144
quinolin-8-ol;yttrium
CID 174635627
oxozinc;quinolin-8-ol
CID 174943156
CID 70016201
CID 70016201
zinc quinolin-8-ol
CID 22057723
CID 6381061
CID 6381061
CID 87330016
CID 87330016
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 135627845
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 136817914
2-pyridin-2-ylpyridine;quinolin-8-ol
CID 67892593
CID 174914731
CID 174914731

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(2-hydroxyphenyl)methylidene]-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;nickel;quinolin-8-ol?
The IUPAC name of (1E)-1-[(2-hydroxyphenyl)methylidene]-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;nickel;quinolin-8-ol (CID 135591817) is (1E)-1-[(2-hydroxyphenyl)methylidene]-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;nickel;quinolin-8-ol.
What is the SMILES notation for (1E)-1-[(2-hydroxyphenyl)methylidene]-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;nickel;quinolin-8-ol?
The canonical SMILES for (1E)-1-[(2-hydroxyphenyl)methylidene]-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;nickel;quinolin-8-ol is O=C1C=CC=C/C1=C\NNC(=S)/N=C/c1ccccc1O.Oc1cccc2cccnc12.[Ni].
What is the InChIKey of (1E)-1-[(2-hydroxyphenyl)methylidene]-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;nickel;quinolin-8-ol?
The InChIKey is YTPPYXYHBWFXJG-HTVCYOFBSA-N. The full InChI is InChI=1S/C15H13N3O2S.C9H7NO.Ni/c19-13-7-3-1-5-11(13)9-16-15(21)18-17-10-12-6-2-4-8-14(12)20;11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-10,17,19H,(H,18,21);1-6,11H;/b12-10+,16-9+;;.
What are the key properties of (1E)-1-[(2-hydroxyphenyl)methylidene]-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;nickel;quinolin-8-ol?
(1E)-1-[(2-hydroxyphenyl)methylidene]-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;nickel;quinolin-8-ol has a molecular weight of 503.21 g/mol, XLogP of 3.71, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(2-hydroxyphenyl)methylidene]-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;nickel;quinolin-8-ol is sourced from PubChem (CID 135591817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).