cadmium(2+);tetrakis(1-methylimidazole);diisothiocyanate

C18H24CdN10S2 — CID 139204855

IUPACcadmium(2+);tetrakis(1-methylimidazole);diisothiocyanate
SMILESCn1ccnc1.Cn1ccnc1.Cn1ccnc1.Cn1ccnc1.[Cd+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/4C4H6N2.2CNS.Cd/c4*1-6-3-2-5-4-6;2*2-1-3;/h4*2-4H,1H3;;;/q;;;;2*-1;+2
InChIKeyUMWIKAVWQRRIFT-UHFFFAOYSA-N
MW557.01 g/mol
LogP3.00
Rot. Bonds

About cadmium(2+);tetrakis(1-methylimidazole);diisothiocyanate

cadmium(2+);tetrakis(1-methylimidazole);diisothiocyanate (PubChem CID 139204855) has the molecular formula C18H24CdN10S2 and a molecular weight of 557.01 g/mol. Its IUPAC name is cadmium(2+);tetrakis(1-methylimidazole);diisothiocyanate.

Molecular Properties

Compound Namecadmium(2+);tetrakis(1-methylimidazole);diisothiocyanate
PubChem CID139204855
Molecular FormulaC18H24CdN10S2
Molecular Weight557.01 g/mol
Exact Mass558.07
IUPAC Namecadmium(2+);tetrakis(1-methylimidazole);diisothiocyanate
SMILESCn1ccnc1.Cn1ccnc1.Cn1ccnc1.Cn1ccnc1.[Cd+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/4C4H6N2.2CNS.Cd/c4*1-6-3-2-5-4-6;2*2-1-3;/h4*2-4H,1H3;;;/q;;;;2*-1;+2
InChIKeyUMWIKAVWQRRIFT-UHFFFAOYSA-N
XLogP3.00
TPSA115.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.01
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 67251829
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CID 10270176
CID 173148040
CID 173148040
ethene;1-methylimidazole
CID 70468306
barium(2+);ethane;1-methylimidazole;difluoride
CID 144994303
1-methylimidazole;tetrachlorotitanium
CID 174841078
ethane;1-methylimidazole;N-methylmethanamine
CID 142299276
dichloromercury;bis(1-methylimidazole)
CID 67805046
hydron;1-methylimidazole;tetrafluoroborate
CID 122361255
tetrakis(1-methylimidazole);platinum(2+);diperchlorate
CID 139054952
chloroethane;1-methylimidazole
CID 67152789

Frequently Asked Questions

What is the IUPAC name of cadmium(2+);tetrakis(1-methylimidazole);diisothiocyanate?
The IUPAC name of cadmium(2+);tetrakis(1-methylimidazole);diisothiocyanate (CID 139204855) is cadmium(2+);tetrakis(1-methylimidazole);diisothiocyanate.
What is the SMILES notation for cadmium(2+);tetrakis(1-methylimidazole);diisothiocyanate?
The canonical SMILES for cadmium(2+);tetrakis(1-methylimidazole);diisothiocyanate is Cn1ccnc1.Cn1ccnc1.Cn1ccnc1.Cn1ccnc1.[Cd+2].[N-]=C=S.[N-]=C=S.
What is the InChIKey of cadmium(2+);tetrakis(1-methylimidazole);diisothiocyanate?
The InChIKey is UMWIKAVWQRRIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/4C4H6N2.2CNS.Cd/c4*1-6-3-2-5-4-6;2*2-1-3;/h4*2-4H,1H3;;;/q;;;;2*-1;+2.
What are the key properties of cadmium(2+);tetrakis(1-methylimidazole);diisothiocyanate?
cadmium(2+);tetrakis(1-methylimidazole);diisothiocyanate has a molecular weight of 557.01 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);tetrakis(1-methylimidazole);diisothiocyanate is sourced from PubChem (CID 139204855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).