sodium 2-[2-(carboxymethylsulfanylcarbothioylamino)ethylcarbamothioylsulfanyl]acetic acid

C8H12N2NaO4S4+ — CID 54602198

IUPACsodium 2-[2-(carboxymethylsulfanylcarbothioylamino)ethylcarbamothioylsulfanyl]acetic acid
SMILESO=C(O)CSC(=S)NCCNC(=S)SCC(=O)O.[Na+]
InChIInChI=1S/C8H12N2O4S4.Na/c11-5(12)3-17-7(15)9-1-2-10-8(16)18-4-6(13)14;/h1-4H2,(H,9,15)(H,10,16)(H,11,12)(H,13,14);/q;+1
InChIKeySBRVKRIDESICOG-UHFFFAOYSA-N
MW351.45 g/mol
LogP-2.62
Rot. Bonds7

About sodium 2-[2-(carboxymethylsulfanylcarbothioylamino)ethylcarbamothioylsulfanyl]acetic acid

sodium 2-[2-(carboxymethylsulfanylcarbothioylamino)ethylcarbamothioylsulfanyl]acetic acid (PubChem CID 54602198) has the molecular formula C8H12N2NaO4S4+ and a molecular weight of 351.45 g/mol. Its IUPAC name is sodium 2-[2-(carboxymethylsulfanylcarbothioylamino)ethylcarbamothioylsulfanyl]acetic acid.

Molecular Properties

Compound Namesodium 2-[2-(carboxymethylsulfanylcarbothioylamino)ethylcarbamothioylsulfanyl]acetic acid
PubChem CID54602198
Molecular FormulaC8H12N2NaO4S4+
Molecular Weight351.45 g/mol
Exact Mass350.96
IUPAC Namesodium 2-[2-(carboxymethylsulfanylcarbothioylamino)ethylcarbamothioylsulfanyl]acetic acid
SMILESO=C(O)CSC(=S)NCCNC(=S)SCC(=O)O.[Na+]
InChIInChI=1S/C8H12N2O4S4.Na/c11-5(12)3-17-7(15)9-1-2-10-8(16)18-4-6(13)14;/h1-4H2,(H,9,15)(H,10,16)(H,11,12)(H,13,14);/q;+1
InChIKeySBRVKRIDESICOG-UHFFFAOYSA-N
XLogP-2.62
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 5-2.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxoethylsulfanylcarbothioylsulfanyl)acetic acid
CID 170150780
methyl N-[2-(methylsulfanylcarbothioylamino)ethyl]carbamodithioate
CID 2754715
methane;methyl N-[2-(ethylsulfanylcarbothioylamino)ethyl]carbamodithioate;methyl N-[2-(methylsulfanylcarbothioylamino)ethyl]carbamodithioate
CID 71750713
2-methanethioylsulfanylacetic acid
CID 22952985
2-[(2-methylpropan-2-yl)oxycarbothioylsulfanyl]acetic acid
CID 59238028
2-(4-aminobenzenecarbothioyl)sulfanylacetic acid
CID 54194572
2-(4-methylpiperazine-1-carbothioyl)sulfanylacetic acid
CID 792683
trisodium;butanedioic acid
CID 175698490
2-[[2-amino-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoyl]amino]acetic acid
CID 86253910
3-(aminocarbamothioylsulfanyl)propanoic acid
CID 12885383
(2R)-2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid
CID 10402443
2-(carboxymethylcarbamothioylamino)acetic acid
CID 22218994

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-(carboxymethylsulfanylcarbothioylamino)ethylcarbamothioylsulfanyl]acetic acid?
The IUPAC name of sodium 2-[2-(carboxymethylsulfanylcarbothioylamino)ethylcarbamothioylsulfanyl]acetic acid (CID 54602198) is sodium 2-[2-(carboxymethylsulfanylcarbothioylamino)ethylcarbamothioylsulfanyl]acetic acid.
What is the SMILES notation for sodium 2-[2-(carboxymethylsulfanylcarbothioylamino)ethylcarbamothioylsulfanyl]acetic acid?
The canonical SMILES for sodium 2-[2-(carboxymethylsulfanylcarbothioylamino)ethylcarbamothioylsulfanyl]acetic acid is O=C(O)CSC(=S)NCCNC(=S)SCC(=O)O.[Na+].
What is the InChIKey of sodium 2-[2-(carboxymethylsulfanylcarbothioylamino)ethylcarbamothioylsulfanyl]acetic acid?
The InChIKey is SBRVKRIDESICOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S4.Na/c11-5(12)3-17-7(15)9-1-2-10-8(16)18-4-6(13)14;/h1-4H2,(H,9,15)(H,10,16)(H,11,12)(H,13,14);/q;+1.
What are the key properties of sodium 2-[2-(carboxymethylsulfanylcarbothioylamino)ethylcarbamothioylsulfanyl]acetic acid?
sodium 2-[2-(carboxymethylsulfanylcarbothioylamino)ethylcarbamothioylsulfanyl]acetic acid has a molecular weight of 351.45 g/mol, XLogP of -2.62, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-(carboxymethylsulfanylcarbothioylamino)ethylcarbamothioylsulfanyl]acetic acid is sourced from PubChem (CID 54602198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).