sodium 2-(aminocarbamothioylsulfanyl)acetate

C3H5N2NaO2S2 — CID 55281693

IUPACsodium 2-(aminocarbamothioylsulfanyl)acetate
SMILESNNC(=S)SCC(=O)[O-].[Na+]
InChIInChI=1S/C3H6N2O2S2.Na/c4-5-3(8)9-1-2(6)7;/h1,4H2,(H,5,8)(H,6,7);/q;+1/p-1
InChIKeyBYSPXPVYBQOPEW-UHFFFAOYSA-M
MW188.21 g/mol
LogP-4.78
Rot. Bonds2

About sodium 2-(aminocarbamothioylsulfanyl)acetate

sodium 2-(aminocarbamothioylsulfanyl)acetate (PubChem CID 55281693) has the molecular formula C3H5N2NaO2S2 and a molecular weight of 188.21 g/mol. Its IUPAC name is sodium 2-(aminocarbamothioylsulfanyl)acetate.

Molecular Properties

Compound Namesodium 2-(aminocarbamothioylsulfanyl)acetate
PubChem CID55281693
Molecular FormulaC3H5N2NaO2S2
Molecular Weight188.21 g/mol
Exact Mass187.97
IUPAC Namesodium 2-(aminocarbamothioylsulfanyl)acetate
SMILESNNC(=S)SCC(=O)[O-].[Na+]
InChIInChI=1S/C3H6N2O2S2.Na/c4-5-3(8)9-1-2(6)7;/h1,4H2,(H,5,8)(H,6,7);/q;+1/p-1
InChIKeyBYSPXPVYBQOPEW-UHFFFAOYSA-M
XLogP-4.78
TPSA78.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 5-4.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(aminocarbamothioylsulfanyl)propanoic acid
CID 12885383
sodium N-aminocarbamate
CID 23710633
2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 2560524
(2-hydrazinyl-2-oxoethyl) pyrrolidine-1-carbodithioate
CID 853106
CID 161382397
CID 161382397
disodium;titanium;carbonate
CID 174855593
propyl N-carbamoylcarbamodithioate
CID 174741188
carbamothioylsulfanyl N-aminocarbamodithioate
CID 157365684
hydron;propanedioate
CID 23511544
bis(neodymium(3+));tris(propanedioate)
CID 159312291
iron(2+);propanedioate
CID 14944028
bis(praseodymium(3+));tris(propanedioate)
CID 159601608

Frequently Asked Questions

What is the IUPAC name of sodium 2-(aminocarbamothioylsulfanyl)acetate?
The IUPAC name of sodium 2-(aminocarbamothioylsulfanyl)acetate (CID 55281693) is sodium 2-(aminocarbamothioylsulfanyl)acetate.
What is the SMILES notation for sodium 2-(aminocarbamothioylsulfanyl)acetate?
The canonical SMILES for sodium 2-(aminocarbamothioylsulfanyl)acetate is NNC(=S)SCC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(aminocarbamothioylsulfanyl)acetate?
The InChIKey is BYSPXPVYBQOPEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6N2O2S2.Na/c4-5-3(8)9-1-2(6)7;/h1,4H2,(H,5,8)(H,6,7);/q;+1/p-1.
What are the key properties of sodium 2-(aminocarbamothioylsulfanyl)acetate?
sodium 2-(aminocarbamothioylsulfanyl)acetate has a molecular weight of 188.21 g/mol, XLogP of -4.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(aminocarbamothioylsulfanyl)acetate is sourced from PubChem (CID 55281693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).