cadmium(2+);tetrakis(3-methylpyridin-4-amine);diisothiocyanate

C26H32CdN10S2 — CID 139067835

IUPACcadmium(2+);tetrakis(3-methylpyridin-4-amine);diisothiocyanate
SMILESCc1cnccc1N.Cc1cnccc1N.Cc1cnccc1N.Cc1cnccc1N.[Cd+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/4C6H8N2.2CNS.Cd/c4*1-5-4-8-3-2-6(5)7;2*2-1-3;/h4*2-4H,1H3,(H2,7,8);;;/q;;;;2*-1;+2
InChIKeyLZQPETXFCGXXSG-UHFFFAOYSA-N
MW661.16 g/mol
LogP5.20
Rot. Bonds

About cadmium(2+);tetrakis(3-methylpyridin-4-amine);diisothiocyanate

cadmium(2+);tetrakis(3-methylpyridin-4-amine);diisothiocyanate (PubChem CID 139067835) has the molecular formula C26H32CdN10S2 and a molecular weight of 661.16 g/mol. Its IUPAC name is cadmium(2+);tetrakis(3-methylpyridin-4-amine);diisothiocyanate.

Molecular Properties

Compound Namecadmium(2+);tetrakis(3-methylpyridin-4-amine);diisothiocyanate
PubChem CID139067835
Molecular FormulaC26H32CdN10S2
Molecular Weight661.16 g/mol
Exact Mass662.13
IUPAC Namecadmium(2+);tetrakis(3-methylpyridin-4-amine);diisothiocyanate
SMILESCc1cnccc1N.Cc1cnccc1N.Cc1cnccc1N.Cc1cnccc1N.[Cd+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/4C6H8N2.2CNS.Cd/c4*1-5-4-8-3-2-6(5)7;2*2-1-3;/h4*2-4H,1H3,(H2,7,8);;;/q;;;;2*-1;+2
InChIKeyLZQPETXFCGXXSG-UHFFFAOYSA-N
XLogP5.20
TPSA200.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.16
LogP ≤ 55.20
H-Bond Donors ≤ 54
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

N,N-bis(pyridin-2-ylmethyl)-1-[6-[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]-3-pyridinyl]methanamine
CID 155533877
4-Ethylpyridine-, Manganese dithiocyanid
CID 498029
Bis(4-Methylpyridyl)Nickel(Ii) Thiocyanate
CID 117071478
trans-Rhodium dichlorotetrakis(4-ethylpyridine)chloride
CID 3080726
Disilver;tetrakis(pyridin-4-amine);bis(trifluoromethanesulfonate)
CID 139206127
(5Z,10Z,14Z,19Z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,4,21,23-tetrahydroporphyrin
CID 5471230
N-(4-pyridyl)pyridinium dichloride
CID 129646333
1,3,5-Tris(4-pyridyl)triazine
CID 129827930
1,1,2,2-Tetra(pyridin-4-yl)ethene
CID 154027543
3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium;3,5-dimethyl-1-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)pyridin-1-ium;4-isocyano-1-(trifluoromethyl)pyridin-1-ium;1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridin-1-ium
CID 159044212
4-tert-butyl-1-propan-2-ylpyridin-1-ium;4-(1,1-difluoroethyl)-1-propan-2-ylpyridin-1-ium;N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine;1-propan-2-ylpyridin-1-ium
CID 163807402
Tetra(N-ethyl-4-pyridyl)porphrin chloride
CID 482752

Frequently Asked Questions

What is the IUPAC name of cadmium(2+);tetrakis(3-methylpyridin-4-amine);diisothiocyanate?
The IUPAC name of cadmium(2+);tetrakis(3-methylpyridin-4-amine);diisothiocyanate (CID 139067835) is cadmium(2+);tetrakis(3-methylpyridin-4-amine);diisothiocyanate.
What is the SMILES notation for cadmium(2+);tetrakis(3-methylpyridin-4-amine);diisothiocyanate?
The canonical SMILES for cadmium(2+);tetrakis(3-methylpyridin-4-amine);diisothiocyanate is Cc1cnccc1N.Cc1cnccc1N.Cc1cnccc1N.Cc1cnccc1N.[Cd+2].[N-]=C=S.[N-]=C=S.
What is the InChIKey of cadmium(2+);tetrakis(3-methylpyridin-4-amine);diisothiocyanate?
The InChIKey is LZQPETXFCGXXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6H8N2.2CNS.Cd/c4*1-5-4-8-3-2-6(5)7;2*2-1-3;/h4*2-4H,1H3,(H2,7,8);;;/q;;;;2*-1;+2.
What are the key properties of cadmium(2+);tetrakis(3-methylpyridin-4-amine);diisothiocyanate?
cadmium(2+);tetrakis(3-methylpyridin-4-amine);diisothiocyanate has a molecular weight of 661.16 g/mol, XLogP of 5.20, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);tetrakis(3-methylpyridin-4-amine);diisothiocyanate is sourced from PubChem (CID 139067835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).