sodium;bis(carbamothioic S-acid);ethane;hydride;trihydrate

C6H25N2NaO5S2 — CID 173041470

IUPACsodium;bis(carbamothioic S-acid);ethane;hydride;trihydrate
SMILESCC.CC.NC(=O)S.NC(=O)S.O.O.O.[H-].[Na+]
InChIInChI=1S/2C2H6.2CH3NOS.Na.3H2O.H/c2*1-2;2*2-1(3)4;;;;;/h2*1-2H3;2*(H3,2,3,4);;3*1H2;/q;;;;+1;;;;-1
InChIKeyWKTYZAGGHQLYDH-UHFFFAOYSA-N
MW292.40 g/mol
LogP-3.32
Rot. Bonds

About sodium;bis(carbamothioic S-acid);ethane;hydride;trihydrate

sodium;bis(carbamothioic S-acid);ethane;hydride;trihydrate (PubChem CID 173041470) has the molecular formula C6H25N2NaO5S2 and a molecular weight of 292.40 g/mol. Its IUPAC name is sodium;bis(carbamothioic S-acid);ethane;hydride;trihydrate.

Molecular Properties

Compound Namesodium;bis(carbamothioic S-acid);ethane;hydride;trihydrate
PubChem CID173041470
Molecular FormulaC6H25N2NaO5S2
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Namesodium;bis(carbamothioic S-acid);ethane;hydride;trihydrate
SMILESCC.CC.NC(=O)S.NC(=O)S.O.O.O.[H-].[Na+]
InChIInChI=1S/2C2H6.2CH3NOS.Na.3H2O.H/c2*1-2;2*2-1(3)4;;;;;/h2*1-2H3;2*(H3,2,3,4);;3*1H2;/q;;;;+1;;;;-1
InChIKeyWKTYZAGGHQLYDH-UHFFFAOYSA-N
XLogP-3.32
TPSA180.68 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 5-3.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 sodium;bis(carbamothioic S-acid);ethane;hydride;trihydrate?
The IUPAC name of sodium;bis(carbamothioic S-acid);ethane;hydride;trihydrate (CID 173041470) is sodium;bis(carbamothioic S-acid);ethane;hydride;trihydrate.
What is the SMILES notation for sodium;bis(carbamothioic S-acid);ethane;hydride;trihydrate?
The canonical SMILES for sodium;bis(carbamothioic S-acid);ethane;hydride;trihydrate is CC.CC.NC(=O)S.NC(=O)S.O.O.O.[H-].[Na+].
What is the InChIKey of sodium;bis(carbamothioic S-acid);ethane;hydride;trihydrate?
The InChIKey is WKTYZAGGHQLYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H6.2CH3NOS.Na.3H2O.H/c2*1-2;2*2-1(3)4;;;;;/h2*1-2H3;2*(H3,2,3,4);;3*1H2;/q;;;;+1;;;;-1.
What are the key properties of sodium;bis(carbamothioic S-acid);ethane;hydride;trihydrate?
sodium;bis(carbamothioic S-acid);ethane;hydride;trihydrate has a molecular weight of 292.40 g/mol, XLogP of -3.32, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(carbamothioic S-acid);ethane;hydride;trihydrate is sourced from PubChem (CID 173041470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).