2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid

C8H15NO2S2 — CID 59660066

IUPAC2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid
SMILESCCC(C)(SC(=S)N(C)C)C(=O)O
InChIInChI=1S/C8H15NO2S2/c1-5-8(2,6(10)11)13-7(12)9(3)4/h5H2,1-4H3,(H,10,11)
InChIKeyQAGDLSUFWZCULC-UHFFFAOYSA-N
MW221.35 g/mol
LogP1.82
Rot. Bonds3

About 2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid

2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid (PubChem CID 59660066) has the molecular formula C8H15NO2S2 and a molecular weight of 221.35 g/mol. Its IUPAC name is 2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid
PubChem CID59660066
Molecular FormulaC8H15NO2S2
Molecular Weight221.35 g/mol
Exact Mass221.05
IUPAC Name2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid
SMILESCCC(C)(SC(=S)N(C)C)C(=O)O
InChIInChI=1S/C8H15NO2S2/c1-5-8(2,6(10)11)13-7(12)9(3)4/h5H2,1-4H3,(H,10,11)
InChIKeyQAGDLSUFWZCULC-UHFFFAOYSA-N
XLogP1.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 51.82
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

4-(Dimethylcarbamothioylsulfanyl)butanoic acid
CID 15448415
2-(Dimethylcarbamothioylsulfanyl)butanoic acid
CID 57375658
2-[(Dimethylcarbamothioyl)sulfanyl]-2-methylpropanoic acid
CID 59660071
2-(Diethylcarbamothioylsulfanyl)-2-methylbutanoic acid
CID 59789612
Butan-2-one;2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid;methane;hydrochloride
CID 161668663

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid?
The IUPAC name of 2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid (CID 59660066) is 2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid.
What is the SMILES notation for 2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid?
The canonical SMILES for 2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid is CCC(C)(SC(=S)N(C)C)C(=O)O.
What is the InChIKey of 2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid?
The InChIKey is QAGDLSUFWZCULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S2/c1-5-8(2,6(10)11)13-7(12)9(3)4/h5H2,1-4H3,(H,10,11).
What are the key properties of 2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid?
2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid has a molecular weight of 221.35 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid is sourced from PubChem (CID 59660066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).