zinc;bis(pyridine-4-carboxamide);diisothiocyanate

C14H12N6O2S2Zn — CID 139088078

IUPACzinc;bis(pyridine-4-carboxamide);diisothiocyanate
SMILESNC(=O)c1ccncc1.NC(=O)c1ccncc1.[N-]=C=S.[N-]=C=S.[Zn+2]
InChIInChI=1S/2C6H6N2O.2CNS.Zn/c2*7-6(9)5-1-3-8-4-2-5;2*2-1-3;/h2*1-4H,(H2,7,9);;;/q;;2*-1;+2
InChIKeyFJMAPDJCTVDGIC-UHFFFAOYSA-N
MW425.81 g/mol
LogP1.68
Rot. Bonds2

About zinc;bis(pyridine-4-carboxamide);diisothiocyanate

zinc;bis(pyridine-4-carboxamide);diisothiocyanate (PubChem CID 139088078) has the molecular formula C14H12N6O2S2Zn and a molecular weight of 425.81 g/mol. Its IUPAC name is zinc;bis(pyridine-4-carboxamide);diisothiocyanate.

Molecular Properties

Compound Namezinc;bis(pyridine-4-carboxamide);diisothiocyanate
PubChem CID139088078
Molecular FormulaC14H12N6O2S2Zn
Molecular Weight425.81 g/mol
Exact Mass423.98
IUPAC Namezinc;bis(pyridine-4-carboxamide);diisothiocyanate
SMILESNC(=O)c1ccncc1.NC(=O)c1ccncc1.[N-]=C=S.[N-]=C=S.[Zn+2]
InChIInChI=1S/2C6H6N2O.2CNS.Zn/c2*7-6(9)5-1-3-8-4-2-5;2*2-1-3;/h2*1-4H,(H2,7,9);;;/q;;2*-1;+2
InChIKeyFJMAPDJCTVDGIC-UHFFFAOYSA-N
XLogP1.68
TPSA156.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.81
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

hydrazine;pyridine-4-carboxamide;hydrate
CID 170336563
propan-2-one;pyridine-4-carboxamide
CID 174689468
pyridine;pyridine-4-carboxamide
CID 70513287
benzamide;pyridine-4-carboxamide
CID 175267661
copper;acetic acid;bis(pyridine-4-carboxamide);diacetate
CID 139155367
benzamide;pyrazine
CID 67119172
nonanedioic acid;bis(pyridine-4-carboxamide)
CID 139205511
copper;bis(4-methylbenzoate);bis(pyridine-4-carboxamide);dihydrate
CID 139079434
pyridine-4-carboxamide;2,4,5-trifluorobenzoic acid
CID 139184205
pyridine-4-carboxamide;4-sulfamoylbenzoic acid
CID 139186564
(E)-hex-2-enoic acid;pyridine-4-carboxamide
CID 139145861
N-(diaminomethylidene)pyridine-4-carboxamide
CID 14045774

Frequently Asked Questions

What is the IUPAC name of zinc;bis(pyridine-4-carboxamide);diisothiocyanate?
The IUPAC name of zinc;bis(pyridine-4-carboxamide);diisothiocyanate (CID 139088078) is zinc;bis(pyridine-4-carboxamide);diisothiocyanate.
What is the SMILES notation for zinc;bis(pyridine-4-carboxamide);diisothiocyanate?
The canonical SMILES for zinc;bis(pyridine-4-carboxamide);diisothiocyanate is NC(=O)c1ccncc1.NC(=O)c1ccncc1.[N-]=C=S.[N-]=C=S.[Zn+2].
What is the InChIKey of zinc;bis(pyridine-4-carboxamide);diisothiocyanate?
The InChIKey is FJMAPDJCTVDGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6N2O.2CNS.Zn/c2*7-6(9)5-1-3-8-4-2-5;2*2-1-3;/h2*1-4H,(H2,7,9);;;/q;;2*-1;+2.
What are the key properties of zinc;bis(pyridine-4-carboxamide);diisothiocyanate?
zinc;bis(pyridine-4-carboxamide);diisothiocyanate has a molecular weight of 425.81 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(pyridine-4-carboxamide);diisothiocyanate is sourced from PubChem (CID 139088078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).