2-(dithiocarboxyamino)ethylcarbamodithioic acid;phosphoric acid

C4H11N2O4PS4 — CID 172780597

IUPAC2-(dithiocarboxyamino)ethylcarbamodithioic acid;phosphoric acid
SMILESO=P(O)(O)O.S=C(S)NCCNC(=S)S
InChIInChI=1S/C4H8N2S4.H3O4P/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);(H3,1,2,3,4)
InChIKeyOEVMSQYGUNGDRH-UHFFFAOYSA-N
MW310.38 g/mol
LogP-0.33
Rot. Bonds3

About 2-(dithiocarboxyamino)ethylcarbamodithioic acid;phosphoric acid

2-(dithiocarboxyamino)ethylcarbamodithioic acid;phosphoric acid (PubChem CID 172780597) has the molecular formula C4H11N2O4PS4 and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-(dithiocarboxyamino)ethylcarbamodithioic acid;phosphoric acid.

Molecular Properties

Compound Name2-(dithiocarboxyamino)ethylcarbamodithioic acid;phosphoric acid
PubChem CID172780597
Molecular FormulaC4H11N2O4PS4
Molecular Weight310.38 g/mol
Exact Mass309.93
IUPAC Name2-(dithiocarboxyamino)ethylcarbamodithioic acid;phosphoric acid
SMILESO=P(O)(O)O.S=C(S)NCCNC(=S)S
InChIInChI=1S/C4H8N2S4.H3O4P/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);(H3,1,2,3,4)
InChIKeyOEVMSQYGUNGDRH-UHFFFAOYSA-N
XLogP-0.33
TPSA101.82 Ų
H-Bond Donors7
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

magnesium;2-(dithiocarboxyamino)ethylcarbamodithioic acid;hydride
CID 174341714
2-(dithiocarboxyamino)ethylcarbamodithioic acid;formonitrile
CID 174889042
36-phosphonohexatriacontylcarbamodithioic acid
CID 87684636
37-phosphonoheptatriacontylcarbamodithioic acid
CID 87684557
35-phosphonopentatriacontylcarbamodithioic acid
CID 87683547
2-(dithiocarboxyamino)ethylcarbamodithioic acid;(methyldisulfanyl)methane
CID 158207882
2-(methylamino)ethylcarbamodithioic acid
CID 90890805
sodium;2-(dithiocarboxyamino)ethylcarbamodithioic acid;hydrogen sulfate
CID 172838822
39-phosphonooxynonatriacontylcarbamodithioic acid
CID 87685313
30-phosphonooxytriacontylcarbamodithioic acid
CID 87684317
34-phosphonooxytetratriacontylcarbamodithioic acid
CID 87684579
15-phosphonooxypentadecylcarbamodithioic acid
CID 87683524

Frequently Asked Questions

What is the IUPAC name of 2-(dithiocarboxyamino)ethylcarbamodithioic acid;phosphoric acid?
The IUPAC name of 2-(dithiocarboxyamino)ethylcarbamodithioic acid;phosphoric acid (CID 172780597) is 2-(dithiocarboxyamino)ethylcarbamodithioic acid;phosphoric acid.
What is the SMILES notation for 2-(dithiocarboxyamino)ethylcarbamodithioic acid;phosphoric acid?
The canonical SMILES for 2-(dithiocarboxyamino)ethylcarbamodithioic acid;phosphoric acid is O=P(O)(O)O.S=C(S)NCCNC(=S)S.
What is the InChIKey of 2-(dithiocarboxyamino)ethylcarbamodithioic acid;phosphoric acid?
The InChIKey is OEVMSQYGUNGDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2S4.H3O4P/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);(H3,1,2,3,4).
What are the key properties of 2-(dithiocarboxyamino)ethylcarbamodithioic acid;phosphoric acid?
2-(dithiocarboxyamino)ethylcarbamodithioic acid;phosphoric acid has a molecular weight of 310.38 g/mol, XLogP of -0.33, 3 rotatable bonds, 7 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dithiocarboxyamino)ethylcarbamodithioic acid;phosphoric acid is sourced from PubChem (CID 172780597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).