2,2-bis(dimethylcarbamothioylsulfanyl)acetic acid

C8H14N2O2S4 — CID 5255200

IUPAC2,2-bis(dimethylcarbamothioylsulfanyl)acetic acid
SMILESCN(C)C(=S)SC(SC(=S)N(C)C)C(=O)O
InChIInChI=1S/C8H14N2O2S4/c1-9(2)7(13)15-6(5(11)12)16-8(14)10(3)4/h6H,1-4H3,(H,11,12)
InChIKeyYWMWFGBPSFRYGZ-UHFFFAOYSA-N
MW298.48 g/mol
LogP1.56
Rot. Bonds3

About 2,2-bis(dimethylcarbamothioylsulfanyl)acetic acid

2,2-bis(dimethylcarbamothioylsulfanyl)acetic acid (PubChem CID 5255200) has the molecular formula C8H14N2O2S4 and a molecular weight of 298.48 g/mol. Its IUPAC name is 2,2-bis(dimethylcarbamothioylsulfanyl)acetic acid.

Molecular Properties

Compound Name2,2-bis(dimethylcarbamothioylsulfanyl)acetic acid
PubChem CID5255200
Molecular FormulaC8H14N2O2S4
Molecular Weight298.48 g/mol
Exact Mass297.99
IUPAC Name2,2-bis(dimethylcarbamothioylsulfanyl)acetic acid
SMILESCN(C)C(=S)SC(SC(=S)N(C)C)C(=O)O
InChIInChI=1S/C8H14N2O2S4/c1-9(2)7(13)15-6(5(11)12)16-8(14)10(3)4/h6H,1-4H3,(H,11,12)
InChIKeyYWMWFGBPSFRYGZ-UHFFFAOYSA-N
XLogP1.56
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(dimethylcarbamothioylsulfanyl)acetic acid?
The IUPAC name of 2,2-bis(dimethylcarbamothioylsulfanyl)acetic acid (CID 5255200) is 2,2-bis(dimethylcarbamothioylsulfanyl)acetic acid.
What is the SMILES notation for 2,2-bis(dimethylcarbamothioylsulfanyl)acetic acid?
The canonical SMILES for 2,2-bis(dimethylcarbamothioylsulfanyl)acetic acid is CN(C)C(=S)SC(SC(=S)N(C)C)C(=O)O.
What is the InChIKey of 2,2-bis(dimethylcarbamothioylsulfanyl)acetic acid?
The InChIKey is YWMWFGBPSFRYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S4/c1-9(2)7(13)15-6(5(11)12)16-8(14)10(3)4/h6H,1-4H3,(H,11,12).
What are the key properties of 2,2-bis(dimethylcarbamothioylsulfanyl)acetic acid?
2,2-bis(dimethylcarbamothioylsulfanyl)acetic acid has a molecular weight of 298.48 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(dimethylcarbamothioylsulfanyl)acetic acid is sourced from PubChem (CID 5255200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).