sodium;2-(dithiocarboxyamino)ethylcarbamodithioic acid;hydrogen sulfate

C4H9N2NaO4S5 — CID 172838822

IUPACsodium;2-(dithiocarboxyamino)ethylcarbamodithioic acid;hydrogen sulfate
SMILESO=S(=O)([O-])O.S=C(S)NCCNC(=S)S.[Na+]
InChIInChI=1S/C4H8N2S4.Na.H2O4S/c7-3(8)5-1-2-6-4(9)10;;1-5(2,3)4/h1-2H2,(H2,5,7,8)(H2,6,9,10);;(H2,1,2,3,4)/q;+1;/p-1
InChIKeyWNDWDDVGMAIGMU-UHFFFAOYSA-M
MW332.45 g/mol
LogP-3.40
Rot. Bonds3

About sodium;2-(dithiocarboxyamino)ethylcarbamodithioic acid;hydrogen sulfate

sodium;2-(dithiocarboxyamino)ethylcarbamodithioic acid;hydrogen sulfate (PubChem CID 172838822) has the molecular formula C4H9N2NaO4S5 and a molecular weight of 332.45 g/mol. Its IUPAC name is sodium;2-(dithiocarboxyamino)ethylcarbamodithioic acid;hydrogen sulfate.

Molecular Properties

Compound Namesodium;2-(dithiocarboxyamino)ethylcarbamodithioic acid;hydrogen sulfate
PubChem CID172838822
Molecular FormulaC4H9N2NaO4S5
Molecular Weight332.45 g/mol
Exact Mass331.91
IUPAC Namesodium;2-(dithiocarboxyamino)ethylcarbamodithioic acid;hydrogen sulfate
SMILESO=S(=O)([O-])O.S=C(S)NCCNC(=S)S.[Na+]
InChIInChI=1S/C4H8N2S4.Na.H2O4S/c7-3(8)5-1-2-6-4(9)10;;1-5(2,3)4/h1-2H2,(H2,5,7,8)(H2,6,9,10);;(H2,1,2,3,4)/q;+1;/p-1
InChIKeyWNDWDDVGMAIGMU-UHFFFAOYSA-M
XLogP-3.40
TPSA101.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 5-3.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 174656943
CID 174656943
2-(dithiocarboxyamino)ethylcarbamodithioic acid;oxozinc;sulfurothioic O-acid;zinc
CID 174964668
2-(dithiocarboxyamino)ethanesulfonic acid
CID 3037748
magnesium;2-(dithiocarboxyamino)ethylcarbamodithioic acid;hydride
CID 174341714
2-(dithiocarboxyamino)ethylcarbamodithioic acid;phosphoric acid
CID 172780597
2-(dithiocarboxyamino)ethylcarbamodithioic acid;formonitrile
CID 174889042
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
2-(dithiocarboxyamino)ethylcarbamodithioic acid;(methyldisulfanyl)methane
CID 158207882
2-(methylamino)ethylcarbamodithioic acid
CID 90890805
2-(4-sulfamoylphenyl)ethylcarbamodithioic acid
CID 82593514
zinc;bis(dimethylaminomethanone);2-(dithiocarboxyamino)ethylcarbamodithioic acid
CID 87197955
molybdenum;prop-2-enylcarbamodithioic acid;sulfuric acid
CID 88616923

Frequently Asked Questions

What is the IUPAC name of sodium;2-(dithiocarboxyamino)ethylcarbamodithioic acid;hydrogen sulfate?
The IUPAC name of sodium;2-(dithiocarboxyamino)ethylcarbamodithioic acid;hydrogen sulfate (CID 172838822) is sodium;2-(dithiocarboxyamino)ethylcarbamodithioic acid;hydrogen sulfate.
What is the SMILES notation for sodium;2-(dithiocarboxyamino)ethylcarbamodithioic acid;hydrogen sulfate?
The canonical SMILES for sodium;2-(dithiocarboxyamino)ethylcarbamodithioic acid;hydrogen sulfate is O=S(=O)([O-])O.S=C(S)NCCNC(=S)S.[Na+].
What is the InChIKey of sodium;2-(dithiocarboxyamino)ethylcarbamodithioic acid;hydrogen sulfate?
The InChIKey is WNDWDDVGMAIGMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8N2S4.Na.H2O4S/c7-3(8)5-1-2-6-4(9)10;;1-5(2,3)4/h1-2H2,(H2,5,7,8)(H2,6,9,10);;(H2,1,2,3,4)/q;+1;/p-1.
What are the key properties of sodium;2-(dithiocarboxyamino)ethylcarbamodithioic acid;hydrogen sulfate?
sodium;2-(dithiocarboxyamino)ethylcarbamodithioic acid;hydrogen sulfate has a molecular weight of 332.45 g/mol, XLogP of -3.40, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(dithiocarboxyamino)ethylcarbamodithioic acid;hydrogen sulfate is sourced from PubChem (CID 172838822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).