2,2-bis(dimethylcarbamothioylsulfanyl)propanoic acid

C9H16N2O2S4 — CID 135154914

IUPAC2,2-bis(dimethylcarbamothioylsulfanyl)propanoic acid
SMILESCN(C)C(=S)SC(C)(SC(=S)N(C)C)C(=O)O
InChIInChI=1S/C9H16N2O2S4/c1-9(6(12)13,16-7(14)10(2)3)17-8(15)11(4)5/h1-5H3,(H,12,13)
InChIKeyGPIXRLUUOSJNPY-UHFFFAOYSA-N
MW312.51 g/mol
LogP1.95
Rot. Bonds3

About 2,2-bis(dimethylcarbamothioylsulfanyl)propanoic acid

2,2-bis(dimethylcarbamothioylsulfanyl)propanoic acid (PubChem CID 135154914) has the molecular formula C9H16N2O2S4 and a molecular weight of 312.51 g/mol. Its IUPAC name is 2,2-bis(dimethylcarbamothioylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2,2-bis(dimethylcarbamothioylsulfanyl)propanoic acid
PubChem CID135154914
Molecular FormulaC9H16N2O2S4
Molecular Weight312.51 g/mol
Exact Mass312.01
IUPAC Name2,2-bis(dimethylcarbamothioylsulfanyl)propanoic acid
SMILESCN(C)C(=S)SC(C)(SC(=S)N(C)C)C(=O)O
InChIInChI=1S/C9H16N2O2S4/c1-9(6(12)13,16-7(14)10(2)3)17-8(15)11(4)5/h1-5H3,(H,12,13)
InChIKeyGPIXRLUUOSJNPY-UHFFFAOYSA-N
XLogP1.95
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.51
LogP ≤ 51.95
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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Related Compounds

2,2-Bis(dimethylcarbamothioylsulfanyl)acetic acid
CID 5255200
2-[(Dimethylcarbamothioyl)sulfanyl]-2-methylpropanoic acid
CID 59660071

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(dimethylcarbamothioylsulfanyl)propanoic acid?
The IUPAC name of 2,2-bis(dimethylcarbamothioylsulfanyl)propanoic acid (CID 135154914) is 2,2-bis(dimethylcarbamothioylsulfanyl)propanoic acid.
What is the SMILES notation for 2,2-bis(dimethylcarbamothioylsulfanyl)propanoic acid?
The canonical SMILES for 2,2-bis(dimethylcarbamothioylsulfanyl)propanoic acid is CN(C)C(=S)SC(C)(SC(=S)N(C)C)C(=O)O.
What is the InChIKey of 2,2-bis(dimethylcarbamothioylsulfanyl)propanoic acid?
The InChIKey is GPIXRLUUOSJNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S4/c1-9(6(12)13,16-7(14)10(2)3)17-8(15)11(4)5/h1-5H3,(H,12,13).
What are the key properties of 2,2-bis(dimethylcarbamothioylsulfanyl)propanoic acid?
2,2-bis(dimethylcarbamothioylsulfanyl)propanoic acid has a molecular weight of 312.51 g/mol, XLogP of 1.95, 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)propanoic acid is sourced from PubChem (CID 135154914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).