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

C7H29N2NaO6S2 — CID 174186101

IUPACsodium;bis(carbamothioic S-acid);ethane;hydride;methanol;trihydrate
SMILESCC.CC.CO.NC(=O)S.NC(=O)S.O.O.O.[H-].[Na+]
InChIInChI=1S/2C2H6.2CH3NOS.CH4O.Na.3H2O.H/c2*1-2;2*2-1(3)4;1-2;;;;;/h2*1-2H3;2*(H3,2,3,4);2H,1H3;;3*1H2;/q;;;;;+1;;;;-1
InChIKeyPIDHFTAHSWWEEA-UHFFFAOYSA-N
MW324.44 g/mol
LogP-3.71
Rot. Bonds

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

sodium;bis(carbamothioic S-acid);ethane;hydride;methanol;trihydrate (PubChem CID 174186101) has the molecular formula C7H29N2NaO6S2 and a molecular weight of 324.44 g/mol. Its IUPAC name is sodium;bis(carbamothioic S-acid);ethane;hydride;methanol;trihydrate.

Molecular Properties

Compound Namesodium;bis(carbamothioic S-acid);ethane;hydride;methanol;trihydrate
PubChem CID174186101
Molecular FormulaC7H29N2NaO6S2
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Namesodium;bis(carbamothioic S-acid);ethane;hydride;methanol;trihydrate
SMILESCC.CC.CO.NC(=O)S.NC(=O)S.O.O.O.[H-].[Na+]
InChIInChI=1S/2C2H6.2CH3NOS.CH4O.Na.3H2O.H/c2*1-2;2*2-1(3)4;1-2;;;;;/h2*1-2H3;2*(H3,2,3,4);2H,1H3;;3*1H2;/q;;;;;+1;;;;-1
InChIKeyPIDHFTAHSWWEEA-UHFFFAOYSA-N
XLogP-3.71
TPSA200.91 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 5-3.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;bis(carbamothioic S-acid);ethane;hydride;trihydrate
CID 173041470
sodium;bis(carbamothioic S-acid);ethane;hydride
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sodium;bis(carbamothioic S-acid);hydride;propane
CID 173458343
dipotassium;carbamothioic S-acid;hydride
CID 174982540
bis(carbamothioic S-acid);methanethiol
CID 173288560
acetamide;carbamothioic S-acid
CID 160740835
CID 87646890
CID 87646890
carbamothioic S-acid;hafnium
CID 89401322
bis(carbamothioic S-acid);hydrazine
CID 175156320
azane;carbamothioic S-acid
CID 12743068
carbamothioic S-acid;methanol;methylcarbamothioic S-acid
CID 87335386
bis(carbamothioic S-acid);iron;methane
CID 173052593

Frequently Asked Questions

What is the IUPAC name of sodium;bis(carbamothioic S-acid);ethane;hydride;methanol;trihydrate?
The IUPAC name of sodium;bis(carbamothioic S-acid);ethane;hydride;methanol;trihydrate (CID 174186101) is sodium;bis(carbamothioic S-acid);ethane;hydride;methanol;trihydrate.
What is the SMILES notation for sodium;bis(carbamothioic S-acid);ethane;hydride;methanol;trihydrate?
The canonical SMILES for sodium;bis(carbamothioic S-acid);ethane;hydride;methanol;trihydrate is CC.CC.CO.NC(=O)S.NC(=O)S.O.O.O.[H-].[Na+].
What is the InChIKey of sodium;bis(carbamothioic S-acid);ethane;hydride;methanol;trihydrate?
The InChIKey is PIDHFTAHSWWEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H6.2CH3NOS.CH4O.Na.3H2O.H/c2*1-2;2*2-1(3)4;1-2;;;;;/h2*1-2H3;2*(H3,2,3,4);2H,1H3;;3*1H2;/q;;;;;+1;;;;-1.
What are the key properties of sodium;bis(carbamothioic S-acid);ethane;hydride;methanol;trihydrate?
sodium;bis(carbamothioic S-acid);ethane;hydride;methanol;trihydrate has a molecular weight of 324.44 g/mol, XLogP of -3.71, 0 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(carbamothioic S-acid);ethane;hydride;methanol;trihydrate is sourced from PubChem (CID 174186101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).