zinc;bis(1-butylimidazole);dithiocyanate

C16H24N6S2Zn — CID 25168486

IUPACzinc;bis(1-butylimidazole);dithiocyanate
SMILESCCCCn1ccnc1.CCCCn1ccnc1.N#C[S-].N#C[S-].[Zn+2]
InChIInChI=1S/2C7H12N2.2CHNS.Zn/c2*1-2-3-5-9-6-4-8-7-9;2*2-1-3;/h2*4,6-7H,2-3,5H2,1H3;2*3H;/q;;;;+2/p-2
InChIKeyNLVVCARSLYALHG-UHFFFAOYSA-L
MW429.93 g/mol
LogP3.39
Rot. Bonds6

About zinc;bis(1-butylimidazole);dithiocyanate

zinc;bis(1-butylimidazole);dithiocyanate (PubChem CID 25168486) has the molecular formula C16H24N6S2Zn and a molecular weight of 429.93 g/mol. Its IUPAC name is zinc;bis(1-butylimidazole);dithiocyanate.

Molecular Properties

Compound Namezinc;bis(1-butylimidazole);dithiocyanate
PubChem CID25168486
Molecular FormulaC16H24N6S2Zn
Molecular Weight429.93 g/mol
Exact Mass428.08
IUPAC Namezinc;bis(1-butylimidazole);dithiocyanate
SMILESCCCCn1ccnc1.CCCCn1ccnc1.N#C[S-].N#C[S-].[Zn+2]
InChIInChI=1S/2C7H12N2.2CHNS.Zn/c2*1-2-3-5-9-6-4-8-7-9;2*2-1-3;/h2*4,6-7H,2-3,5H2,1H3;2*3H;/q;;;;+2/p-2
InChIKeyNLVVCARSLYALHG-UHFFFAOYSA-L
XLogP3.39
TPSA83.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 175107148
1-butylimidazole;hydron;hexafluorophosphate
CID 174546653
1-nonylimidazole;hydrobromide
CID 175434544
silver;acetonitrile;1-butylimidazole;trifluoromethanesulfonate
CID 158206653
4-imidazol-1-ylbutanenitrile
CID 10855507
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1-ethylimidazole;octane
CID 145297576
acetic acid;1-decylimidazole
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1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of zinc;bis(1-butylimidazole);dithiocyanate?
The IUPAC name of zinc;bis(1-butylimidazole);dithiocyanate (CID 25168486) is zinc;bis(1-butylimidazole);dithiocyanate.
What is the SMILES notation for zinc;bis(1-butylimidazole);dithiocyanate?
The canonical SMILES for zinc;bis(1-butylimidazole);dithiocyanate is CCCCn1ccnc1.CCCCn1ccnc1.N#C[S-].N#C[S-].[Zn+2].
What is the InChIKey of zinc;bis(1-butylimidazole);dithiocyanate?
The InChIKey is NLVVCARSLYALHG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H12N2.2CHNS.Zn/c2*1-2-3-5-9-6-4-8-7-9;2*2-1-3;/h2*4,6-7H,2-3,5H2,1H3;2*3H;/q;;;;+2/p-2.
What are the key properties of zinc;bis(1-butylimidazole);dithiocyanate?
zinc;bis(1-butylimidazole);dithiocyanate has a molecular weight of 429.93 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(1-butylimidazole);dithiocyanate is sourced from PubChem (CID 25168486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).