2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid

C7H13NO2S2 — CID 59660071

IUPAC2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid
SMILESCN(C)C(=S)SC(C)(C)C(=O)O
InChIInChI=1S/C7H13NO2S2/c1-7(2,5(9)10)12-6(11)8(3)4/h1-4H3,(H,9,10)
InChIKeyBHFQSAXEHALLED-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.43
Rot. Bonds2

About 2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid

2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid (PubChem CID 59660071) has the molecular formula C7H13NO2S2 and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid
PubChem CID59660071
Molecular FormulaC7H13NO2S2
Molecular Weight207.32 g/mol
Exact Mass207.04
IUPAC Name2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid
SMILESCN(C)C(=S)SC(C)(C)C(=O)O
InChIInChI=1S/C7H13NO2S2/c1-7(2,5(9)10)12-6(11)8(3)4/h1-4H3,(H,9,10)
InChIKeyBHFQSAXEHALLED-UHFFFAOYSA-N
XLogP1.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(N,N-Dimethylthiocarbamoyl)thioglycolic Acid
CID 301695
3-[(Dimethylcarbamothioyl)sulfanyl]propanoic acid
CID 301723
2-[(Dimethylcarbamothioyl)sulfanyl]propanoic acid
CID 257478
4-(Dimethylcarbamothioylsulfanyl)butanoic acid
CID 15448415
2-[(Diethylcarbamothioyl)sulfanyl]-2-methylpropanoic acid
CID 24906037
2-(Dimethylcarbamothioylsulfanyl)butanoic acid
CID 57375658
2-[(Dimethylcarbamothioyl)sulfanyl]-2-methylbutanoic acid
CID 59660066
2,2-Bis(dimethylcarbamothioylsulfanyl)propanoic acid
CID 135154914
2-(Dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride
CID 158838152
Methyl 2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoate
CID 164027328
(2S)-2-(dimethylcarbamothioylsulfanyl)propanoate
CID 6995576
(2S)-2-(dimethylcarbamothioylsulfanyl)propanoic acid
CID 6995577

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid (CID 59660071) is 2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid is CN(C)C(=S)SC(C)(C)C(=O)O.
What is the InChIKey of 2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid?
The InChIKey is BHFQSAXEHALLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S2/c1-7(2,5(9)10)12-6(11)8(3)4/h1-4H3,(H,9,10).
What are the key properties of 2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid?
2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid has a molecular weight of 207.32 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 59660071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).