zinc;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate;2-(trichloromethylsulfanyl)isoindole-1,3-dione

C13H10Cl3N3O2S5Zn — CID 88629174

IUPACzinc;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate;2-(trichloromethylsulfanyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl.S=C([S-])NCCNC(=S)[S-].[Zn+2]
InChIInChI=1S/C9H4Cl3NO2S.C4H8N2S4.Zn/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15;7-3(8)5-1-2-6-4(9)10;/h1-4H;1-2H2,(H2,5,7,8)(H2,6,9,10);/q;;+2/p-2
InChIKeyLIVOFRHUAMSYHT-UHFFFAOYSA-L
MW572.33 g/mol
LogP3.09
Rot. Bonds4

About zinc;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate;2-(trichloromethylsulfanyl)isoindole-1,3-dione

zinc;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate;2-(trichloromethylsulfanyl)isoindole-1,3-dione (PubChem CID 88629174) has the molecular formula C13H10Cl3N3O2S5Zn and a molecular weight of 572.33 g/mol. Its IUPAC name is zinc;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate;2-(trichloromethylsulfanyl)isoindole-1,3-dione.

Molecular Properties

Compound Namezinc;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate;2-(trichloromethylsulfanyl)isoindole-1,3-dione
PubChem CID88629174
Molecular FormulaC13H10Cl3N3O2S5Zn
Molecular Weight572.33 g/mol
Exact Mass568.77
IUPAC Namezinc;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate;2-(trichloromethylsulfanyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl.S=C([S-])NCCNC(=S)[S-].[Zn+2]
InChIInChI=1S/C9H4Cl3NO2S.C4H8N2S4.Zn/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15;7-3(8)5-1-2-6-4(9)10;/h1-4H;1-2H2,(H2,5,7,8)(H2,6,9,10);/q;;+2/p-2
InChIKeyLIVOFRHUAMSYHT-UHFFFAOYSA-L
XLogP3.09
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.33
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-(trichloromethylsulfanyl)cyclohex-4-ene-1,2-dicarboxamide;2-(trichloromethylsulfanyl)isoindole-1,3-dione
CID 87912634
N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide
CID 555050
bis(copper(1+));N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate
CID 87101556
2-(3,3-dichloro-3-fluoropropyl)sulfanylisoindole-1,3-dione
CID 139633572
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate
CID 91757236
2-(2-hydroxyphenyl)sulfanylisoindole-1,3-dione
CID 164576199
CID 66974961
CID 66974961
methyl (1,3-dioxoisoindol-2-yl)sulfanylformate
CID 13367326
2-(1,3-dioxoisoindol-2-yl)sulfanylethyl 2-chloroacetate
CID 88805721
N-[3-[2-(1,3-dioxoisoindol-2-yl)sulfanylethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 118958949
N-(2-acetamidoethyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110756132
2-phenacylsulfanylisoindole-1,3-dione
CID 10935370

Frequently Asked Questions

What is the IUPAC name of zinc;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate;2-(trichloromethylsulfanyl)isoindole-1,3-dione?
The IUPAC name of zinc;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate;2-(trichloromethylsulfanyl)isoindole-1,3-dione (CID 88629174) is zinc;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate;2-(trichloromethylsulfanyl)isoindole-1,3-dione.
What is the SMILES notation for zinc;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate;2-(trichloromethylsulfanyl)isoindole-1,3-dione?
The canonical SMILES for zinc;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate;2-(trichloromethylsulfanyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl.S=C([S-])NCCNC(=S)[S-].[Zn+2].
What is the InChIKey of zinc;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate;2-(trichloromethylsulfanyl)isoindole-1,3-dione?
The InChIKey is LIVOFRHUAMSYHT-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H4Cl3NO2S.C4H8N2S4.Zn/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15;7-3(8)5-1-2-6-4(9)10;/h1-4H;1-2H2,(H2,5,7,8)(H2,6,9,10);/q;;+2/p-2.
What are the key properties of zinc;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate;2-(trichloromethylsulfanyl)isoindole-1,3-dione?
zinc;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate;2-(trichloromethylsulfanyl)isoindole-1,3-dione has a molecular weight of 572.33 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate;2-(trichloromethylsulfanyl)isoindole-1,3-dione is sourced from PubChem (CID 88629174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).