bis(carbamothioic S-acid);copper;sulfuric acid

C2H8CuN2O6S3 — CID 173391644

IUPACbis(carbamothioic S-acid);copper;sulfuric acid
SMILESNC(=O)S.NC(=O)S.O=S(=O)(O)O.[Cu]
InChIInChI=1S/2CH3NOS.Cu.H2O4S/c2*2-1(3)4;;1-5(2,3)4/h2*(H3,2,3,4);;(H2,1,2,3,4)
InChIKeySRUANLYSNLATFS-UHFFFAOYSA-N
MW315.84 g/mol
LogP-0.67
Rot. Bonds

About bis(carbamothioic S-acid);copper;sulfuric acid

bis(carbamothioic S-acid);copper;sulfuric acid (PubChem CID 173391644) has the molecular formula C2H8CuN2O6S3 and a molecular weight of 315.84 g/mol. Its IUPAC name is bis(carbamothioic S-acid);copper;sulfuric acid.

Molecular Properties

Compound Namebis(carbamothioic S-acid);copper;sulfuric acid
PubChem CID173391644
Molecular FormulaC2H8CuN2O6S3
Molecular Weight315.84 g/mol
Exact Mass314.88
IUPAC Namebis(carbamothioic S-acid);copper;sulfuric acid
SMILESNC(=O)S.NC(=O)S.O=S(=O)(O)O.[Cu]
InChIInChI=1S/2CH3NOS.Cu.H2O4S/c2*2-1(3)4;;1-5(2,3)4/h2*(H3,2,3,4);;(H2,1,2,3,4)
InChIKeySRUANLYSNLATFS-UHFFFAOYSA-N
XLogP-0.67
TPSA160.78 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.84
LogP ≤ 5-0.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(carbamothioic S-acid);copper;sulfuric acid?
The IUPAC name of bis(carbamothioic S-acid);copper;sulfuric acid (CID 173391644) is bis(carbamothioic S-acid);copper;sulfuric acid.
What is the SMILES notation for bis(carbamothioic S-acid);copper;sulfuric acid?
The canonical SMILES for bis(carbamothioic S-acid);copper;sulfuric acid is NC(=O)S.NC(=O)S.O=S(=O)(O)O.[Cu].
What is the InChIKey of bis(carbamothioic S-acid);copper;sulfuric acid?
The InChIKey is SRUANLYSNLATFS-UHFFFAOYSA-N. The full InChI is InChI=1S/2CH3NOS.Cu.H2O4S/c2*2-1(3)4;;1-5(2,3)4/h2*(H3,2,3,4);;(H2,1,2,3,4).
What are the key properties of bis(carbamothioic S-acid);copper;sulfuric acid?
bis(carbamothioic S-acid);copper;sulfuric acid has a molecular weight of 315.84 g/mol, XLogP of -0.67, 0 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamothioic S-acid);copper;sulfuric acid is sourced from PubChem (CID 173391644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).