2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid

C10H19NO2S2 — CID 59789612

IUPAC2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid
SMILESCCN(CC)C(=S)SC(C)(CC)C(=O)O
InChIInChI=1S/C10H19NO2S2/c1-5-10(4,8(12)13)15-9(14)11(6-2)7-3/h5-7H2,1-4H3,(H,12,13)
InChIKeyIHVHEFXBVFZBTR-UHFFFAOYSA-N
MW249.40 g/mol
LogP2.60
Rot. Bonds5

About 2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid

2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid (PubChem CID 59789612) has the molecular formula C10H19NO2S2 and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid
PubChem CID59789612
Molecular FormulaC10H19NO2S2
Molecular Weight249.40 g/mol
Exact Mass249.09
IUPAC Name2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid
SMILESCCN(CC)C(=S)SC(C)(CC)C(=O)O
InChIInChI=1S/C10H19NO2S2/c1-5-10(4,8(12)13)15-9(14)11(6-2)7-3/h5-7H2,1-4H3,(H,12,13)
InChIKeyIHVHEFXBVFZBTR-UHFFFAOYSA-N
XLogP2.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.60
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

3-(Diethylcarbamothioylsulfanyl)propanoic acid
CID 9484277
2-[(Diethylcarbamothioyl)sulfanyl]-2-methylpropanoic acid
CID 24906037
2-Methyl-2-(piperidine-1-carbothioylsulfanyl)butanoic acid
CID 57588998
2-(Azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid
CID 58846480
4-(Dibutylcarbamothioylsulfanyl)butanoic acid
CID 58858712
2-[4-(2-Carboxypropan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid
CID 59660063
2-[(Dimethylcarbamothioyl)sulfanyl]-2-methylbutanoic acid
CID 59660066
2-[(Dibutylcarbamothioyl)sulfanyl]-2-methylpropanoic acid
CID 59660072
2-(Diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride
CID 158625365
Butan-2-one;2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid;methane;hydrochloride
CID 161668663
4-(Diethylcarbamothioylsulfanyl)butanoic acid
CID 101582331
2-[Bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylbutanoic acid
CID 102254141

Frequently Asked Questions

What is the IUPAC name of 2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid?
The IUPAC name of 2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid (CID 59789612) is 2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid.
What is the SMILES notation for 2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid?
The canonical SMILES for 2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid is CCN(CC)C(=S)SC(C)(CC)C(=O)O.
What is the InChIKey of 2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid?
The InChIKey is IHVHEFXBVFZBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S2/c1-5-10(4,8(12)13)15-9(14)11(6-2)7-3/h5-7H2,1-4H3,(H,12,13).
What are the key properties of 2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid?
2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid has a molecular weight of 249.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid is sourced from PubChem (CID 59789612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).