copper;N-benzoyl-N'-[(2-hydroxybenzoyl)amino]carbamimidothioate;thiocyanate

C16H12CuN4O3S2 — CID 135516526

IUPACcopper;N-benzoyl-N'-[(2-hydroxybenzoyl)amino]carbamimidothioate;thiocyanate
SMILESN#C[S-].O=C(N/C([S-])=N/NC(=O)c1ccccc1O)c1ccccc1.[Cu+2]
InChIInChI=1S/C15H13N3O3S.CHNS.Cu/c19-12-9-5-4-8-11(12)14(21)17-18-15(22)16-13(20)10-6-2-1-3-7-10;2-1-3;/h1-9,19H,(H,17,21)(H2,16,18,20,22);3H;/q;;+2/p-2
InChIKeyHBUIWAIEGXNZME-UHFFFAOYSA-L
MW435.98 g/mol
LogP1.38
Rot. Bonds3

About copper;N-benzoyl-N'-[(2-hydroxybenzoyl)amino]carbamimidothioate;thiocyanate

copper;N-benzoyl-N'-[(2-hydroxybenzoyl)amino]carbamimidothioate;thiocyanate (PubChem CID 135516526) has the molecular formula C16H12CuN4O3S2 and a molecular weight of 435.98 g/mol. Its IUPAC name is copper;N-benzoyl-N'-[(2-hydroxybenzoyl)amino]carbamimidothioate;thiocyanate.

Molecular Properties

Compound Namecopper;N-benzoyl-N'-[(2-hydroxybenzoyl)amino]carbamimidothioate;thiocyanate
PubChem CID135516526
Molecular FormulaC16H12CuN4O3S2
Molecular Weight435.98 g/mol
Exact Mass434.96
IUPAC Namecopper;N-benzoyl-N'-[(2-hydroxybenzoyl)amino]carbamimidothioate;thiocyanate
SMILESN#C[S-].O=C(N/C([S-])=N/NC(=O)c1ccccc1O)c1ccccc1.[Cu+2]
InChIInChI=1S/C15H13N3O3S.CHNS.Cu/c19-12-9-5-4-8-11(12)14(21)17-18-15(22)16-13(20)10-6-2-1-3-7-10;2-1-3;/h1-9,19H,(H,17,21)(H2,16,18,20,22);3H;/q;;+2/p-2
InChIKeyHBUIWAIEGXNZME-UHFFFAOYSA-L
XLogP1.38
TPSA114.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

N-benzoyl-N'-[(2-hydroxybenzoyl)amino]carbamimidothioate;manganese(2+);thiocyanate
CID 135437177
N-(benzhydrylideneamino)-2-hydroxybenzamide
CID 24574931
methyl (2E)-3-cyano-2-[(2-hydroxybenzoyl)hydrazinylidene]-3-phenylpropanoate
CID 5388357
2-hydroxy-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135472588
2-hydroxy-N-(4-phenylbenzoyl)benzamide
CID 57385750
4-[[bis(2-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid
CID 139929758
2-hydroxy-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide
CID 6262559
2-hydroxy-N-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]benzamide
CID 6263609
N-[[cyclohexyl(phenyl)methylidene]amino]-2-hydroxybenzamide
CID 3970319
2-hydroxy-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]benzamide
CID 135730522
N-carbonocyanidoylbenzamide
CID 121227366
N-[(E)-[diethoxyphosphoryl(phenyl)methylidene]amino]-2-hydroxybenzamide
CID 6898837

Frequently Asked Questions

What is the IUPAC name of copper;N-benzoyl-N'-[(2-hydroxybenzoyl)amino]carbamimidothioate;thiocyanate?
The IUPAC name of copper;N-benzoyl-N'-[(2-hydroxybenzoyl)amino]carbamimidothioate;thiocyanate (CID 135516526) is copper;N-benzoyl-N'-[(2-hydroxybenzoyl)amino]carbamimidothioate;thiocyanate.
What is the SMILES notation for copper;N-benzoyl-N'-[(2-hydroxybenzoyl)amino]carbamimidothioate;thiocyanate?
The canonical SMILES for copper;N-benzoyl-N'-[(2-hydroxybenzoyl)amino]carbamimidothioate;thiocyanate is N#C[S-].O=C(N/C([S-])=N/NC(=O)c1ccccc1O)c1ccccc1.[Cu+2].
What is the InChIKey of copper;N-benzoyl-N'-[(2-hydroxybenzoyl)amino]carbamimidothioate;thiocyanate?
The InChIKey is HBUIWAIEGXNZME-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H13N3O3S.CHNS.Cu/c19-12-9-5-4-8-11(12)14(21)17-18-15(22)16-13(20)10-6-2-1-3-7-10;2-1-3;/h1-9,19H,(H,17,21)(H2,16,18,20,22);3H;/q;;+2/p-2.
What are the key properties of copper;N-benzoyl-N'-[(2-hydroxybenzoyl)amino]carbamimidothioate;thiocyanate?
copper;N-benzoyl-N'-[(2-hydroxybenzoyl)amino]carbamimidothioate;thiocyanate has a molecular weight of 435.98 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;N-benzoyl-N'-[(2-hydroxybenzoyl)amino]carbamimidothioate;thiocyanate is sourced from PubChem (CID 135516526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).