1-ethyl-3-methylimidazol-3-ium;1-prop-2-enylimidazole;thiocyanic acid;isothiocyanate

C14H20N6S2 — CID 173137774

IUPAC1-ethyl-3-methylimidazol-3-ium;1-prop-2-enylimidazole;thiocyanic acid;isothiocyanate
SMILESC=CCn1ccnc1.CCn1cc[n+](C)c1.N#CS.[N-]=C=S
InChIInChI=1S/C6H11N2.C6H8N2.CHNS.CNS/c1-3-8-5-4-7(2)6-8;1-2-4-8-5-3-7-6-8;2*2-1-3/h4-6H,3H2,1-2H3;2-3,5-6H,1,4H2;3H;/q+1;;;-1
InChIKeyUQOWWNQVUYEZGM-UHFFFAOYSA-N
MW336.49 g/mol
LogP2.46
Rot. Bonds3

About 1-ethyl-3-methylimidazol-3-ium;1-prop-2-enylimidazole;thiocyanic acid;isothiocyanate

1-ethyl-3-methylimidazol-3-ium;1-prop-2-enylimidazole;thiocyanic acid;isothiocyanate (PubChem CID 173137774) has the molecular formula C14H20N6S2 and a molecular weight of 336.49 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;1-prop-2-enylimidazole;thiocyanic acid;isothiocyanate.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;1-prop-2-enylimidazole;thiocyanic acid;isothiocyanate
PubChem CID173137774
Molecular FormulaC14H20N6S2
Molecular Weight336.49 g/mol
Exact Mass336.12
IUPAC Name1-ethyl-3-methylimidazol-3-ium;1-prop-2-enylimidazole;thiocyanic acid;isothiocyanate
SMILESC=CCn1ccnc1.CCn1cc[n+](C)c1.N#CS.[N-]=C=S
InChIInChI=1S/C6H11N2.C6H8N2.CHNS.CNS/c1-3-8-5-4-7(2)6-8;1-2-4-8-5-3-7-6-8;2*2-1-3/h4-6H,3H2,1-2H3;2-3,5-6H,1,4H2;3H;/q+1;;;-1
InChIKeyUQOWWNQVUYEZGM-UHFFFAOYSA-N
XLogP2.46
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

cobalt(2+);tetrakis(1-ethylimidazole);diisothiocyanate
CID 139070623
2-cyanoethenylideneazanide;1-ethyl-3-methylimidazol-3-ium
CID 118798950
phosphane;1-prop-2-enylimidazole
CID 174916196
dicyanoboranuide;1-ethyl-3-methylimidazol-3-ium
CID 173491123
1-methyl-3-prop-2-enylimidazol-1-ium;tetrachloroalumanuide
CID 87314855
azane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile
CID 175296554
1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579
1-methyl-3-prop-2-enylimidazol-1-ium;tetrachloroboranuide
CID 175102109
sodium;cyanocyanamide;1-ethyl-3-methylimidazol-3-ium;dichloride;hydrochloride
CID 175312024
ethenyl(trifluoro)boranuide;1-ethyl-3-methylimidazol-3-ium
CID 87754387
CID 87293185
CID 87293185
CID 87529717
CID 87529717

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium;1-prop-2-enylimidazole;thiocyanic acid;isothiocyanate?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;1-prop-2-enylimidazole;thiocyanic acid;isothiocyanate (CID 173137774) is 1-ethyl-3-methylimidazol-3-ium;1-prop-2-enylimidazole;thiocyanic acid;isothiocyanate.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;1-prop-2-enylimidazole;thiocyanic acid;isothiocyanate?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;1-prop-2-enylimidazole;thiocyanic acid;isothiocyanate is C=CCn1ccnc1.CCn1cc[n+](C)c1.N#CS.[N-]=C=S.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;1-prop-2-enylimidazole;thiocyanic acid;isothiocyanate?
The InChIKey is UQOWWNQVUYEZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2.C6H8N2.CHNS.CNS/c1-3-8-5-4-7(2)6-8;1-2-4-8-5-3-7-6-8;2*2-1-3/h4-6H,3H2,1-2H3;2-3,5-6H,1,4H2;3H;/q+1;;;-1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;1-prop-2-enylimidazole;thiocyanic acid;isothiocyanate?
1-ethyl-3-methylimidazol-3-ium;1-prop-2-enylimidazole;thiocyanic acid;isothiocyanate has a molecular weight of 336.49 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylimidazol-3-ium;1-prop-2-enylimidazole;thiocyanic acid;isothiocyanate is sourced from PubChem (CID 173137774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).