zinc;ethylbenzene;dicarbamothioate

C10H14N2O2S2Zn — CID 173396694

IUPACzinc;ethylbenzene;dicarbamothioate
SMILESCCc1ccccc1.NC(=O)[S-].NC(=O)[S-].[Zn+2]
InChIInChI=1S/C8H10.2CH3NOS.Zn/c1-2-8-6-4-3-5-7-8;2*2-1(3)4;/h3-7H,2H2,1H3;2*(H3,2,3,4);/q;;;+2/p-2
InChIKeyZRFUFFMDQJEAGC-UHFFFAOYSA-L
MW323.76 g/mol
LogP1.47
Rot. Bonds1

About zinc;ethylbenzene;dicarbamothioate

zinc;ethylbenzene;dicarbamothioate (PubChem CID 173396694) has the molecular formula C10H14N2O2S2Zn and a molecular weight of 323.76 g/mol. Its IUPAC name is zinc;ethylbenzene;dicarbamothioate.

Molecular Properties

Compound Namezinc;ethylbenzene;dicarbamothioate
PubChem CID173396694
Molecular FormulaC10H14N2O2S2Zn
Molecular Weight323.76 g/mol
Exact Mass321.98
IUPAC Namezinc;ethylbenzene;dicarbamothioate
SMILESCCc1ccccc1.NC(=O)[S-].NC(=O)[S-].[Zn+2]
InChIInChI=1S/C8H10.2CH3NOS.Zn/c1-2-8-6-4-3-5-7-8;2*2-1(3)4;/h3-7H,2H2,1H3;2*(H3,2,3,4);/q;;;+2/p-2
InChIKeyZRFUFFMDQJEAGC-UHFFFAOYSA-L
XLogP1.47
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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ethane;ethylbenzene;methanol
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ethylbenzene;molybdenum
CID 161189179
sulfanium ethylbenzene
CID 22726309
ethane;ethylbenzene
CID 90887003
CID 23624143
CID 23624143
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CID 142182216
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CID 91199618
ethylbenzene;methyl 2-methylpropanoate
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Frequently Asked Questions

What is the IUPAC name of zinc;ethylbenzene;dicarbamothioate?
The IUPAC name of zinc;ethylbenzene;dicarbamothioate (CID 173396694) is zinc;ethylbenzene;dicarbamothioate.
What is the SMILES notation for zinc;ethylbenzene;dicarbamothioate?
The canonical SMILES for zinc;ethylbenzene;dicarbamothioate is CCc1ccccc1.NC(=O)[S-].NC(=O)[S-].[Zn+2].
What is the InChIKey of zinc;ethylbenzene;dicarbamothioate?
The InChIKey is ZRFUFFMDQJEAGC-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H10.2CH3NOS.Zn/c1-2-8-6-4-3-5-7-8;2*2-1(3)4;/h3-7H,2H2,1H3;2*(H3,2,3,4);/q;;;+2/p-2.
What are the key properties of zinc;ethylbenzene;dicarbamothioate?
zinc;ethylbenzene;dicarbamothioate has a molecular weight of 323.76 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;ethylbenzene;dicarbamothioate is sourced from PubChem (CID 173396694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).