disodium bis(N-(1-carboxyprop-2-enyl)carbamodithioate)

C10H12N2Na2O4S4 — CID 173420404

IUPACdisodium bis(N-(1-carboxyprop-2-enyl)carbamodithioate)
SMILESC=CC(NC(=S)[S-])C(=O)O.C=CC(NC(=S)[S-])C(=O)O.[Na+].[Na+]
InChIInChI=1S/2C5H7NO2S2.2Na/c2*1-2-3(4(7)8)6-5(9)10;;/h2*2-3H,1H2,(H,7,8)(H2,6,9,10);;/q;;2*+1/p-2
InChIKeyZDRRVLSGMIMROG-UHFFFAOYSA-L
MW398.46 g/mol
LogP-5.90
Rot. Bonds6

About disodium bis(N-(1-carboxyprop-2-enyl)carbamodithioate)

disodium bis(N-(1-carboxyprop-2-enyl)carbamodithioate) (PubChem CID 173420404) has the molecular formula C10H12N2Na2O4S4 and a molecular weight of 398.46 g/mol. Its IUPAC name is disodium bis(N-(1-carboxyprop-2-enyl)carbamodithioate).

Molecular Properties

Compound Namedisodium bis(N-(1-carboxyprop-2-enyl)carbamodithioate)
PubChem CID173420404
Molecular FormulaC10H12N2Na2O4S4
Molecular Weight398.46 g/mol
Exact Mass397.95
IUPAC Namedisodium bis(N-(1-carboxyprop-2-enyl)carbamodithioate)
SMILESC=CC(NC(=S)[S-])C(=O)O.C=CC(NC(=S)[S-])C(=O)O.[Na+].[Na+]
InChIInChI=1S/2C5H7NO2S2.2Na/c2*1-2-3(4(7)8)6-5(9)10;;/h2*2-3H,1H2,(H,7,8)(H2,6,9,10);;/q;;2*+1/p-2
InChIKeyZDRRVLSGMIMROG-UHFFFAOYSA-L
XLogP-5.90
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 5-5.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium bis(N-(1-carboxyprop-2-enyl)carbamodithioate)?
The IUPAC name of disodium bis(N-(1-carboxyprop-2-enyl)carbamodithioate) (CID 173420404) is disodium bis(N-(1-carboxyprop-2-enyl)carbamodithioate).
What is the SMILES notation for disodium bis(N-(1-carboxyprop-2-enyl)carbamodithioate)?
The canonical SMILES for disodium bis(N-(1-carboxyprop-2-enyl)carbamodithioate) is C=CC(NC(=S)[S-])C(=O)O.C=CC(NC(=S)[S-])C(=O)O.[Na+].[Na+].
What is the InChIKey of disodium bis(N-(1-carboxyprop-2-enyl)carbamodithioate)?
The InChIKey is ZDRRVLSGMIMROG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H7NO2S2.2Na/c2*1-2-3(4(7)8)6-5(9)10;;/h2*2-3H,1H2,(H,7,8)(H2,6,9,10);;/q;;2*+1/p-2.
What are the key properties of disodium bis(N-(1-carboxyprop-2-enyl)carbamodithioate)?
disodium bis(N-(1-carboxyprop-2-enyl)carbamodithioate) has a molecular weight of 398.46 g/mol, XLogP of -5.90, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(N-(1-carboxyprop-2-enyl)carbamodithioate) is sourced from PubChem (CID 173420404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).