2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride

C13H28ClNO3S2 — CID 158625365

IUPAC2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride
SMILESC.CC(C)=O.CCN(CC)C(=S)SC(C)(C)C(=O)O.Cl
InChIInChI=1S/C9H17NO2S2.C3H6O.CH4.ClH/c1-5-10(6-2)8(13)14-9(3,4)7(11)12;1-3(2)4;;/h5-6H2,1-4H3,(H,11,12);1-2H3;1H4;1H
InChIKeyCJSWLMZQPUVXQA-UHFFFAOYSA-N
MW345.96 g/mol
LogP3.86
Rot. Bonds4

About 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride

2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride (PubChem CID 158625365) has the molecular formula C13H28ClNO3S2 and a molecular weight of 345.96 g/mol. Its IUPAC name is 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride.

Molecular Properties

Compound Name2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride
PubChem CID158625365
Molecular FormulaC13H28ClNO3S2
Molecular Weight345.96 g/mol
Exact Mass345.12
IUPAC Name2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride
SMILESC.CC(C)=O.CCN(CC)C(=S)SC(C)(C)C(=O)O.Cl
InChIInChI=1S/C9H17NO2S2.C3H6O.CH4.ClH/c1-5-10(6-2)8(13)14-9(3,4)7(11)12;1-3(2)4;;/h5-6H2,1-4H3,(H,11,12);1-2H3;1H4;1H
InChIKeyCJSWLMZQPUVXQA-UHFFFAOYSA-N
XLogP3.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.96
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(Diethylcarbamothioyl)sulfanyl]-2-methylpropanoic acid
CID 24906037
2-[(Dibutylcarbamothioyl)sulfanyl]-2-methylpropanoic acid
CID 59660072
2-(Diethylcarbamothioylsulfanyl)-2-methylbutanoic acid
CID 59789612
2-(Dimethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride
CID 158838152
2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-diethylethanethioamide;propan-2-one;hydrochloride
CID 161337538
Butan-2-one;2-(dimethylcarbamothioylsulfanyl)-2-methylbutanoic acid;methane;hydrochloride
CID 161668663
2-(dibutylcarbamothioylsulfanyl)-2-methylpropanoic acid;N,N-dibutylethanethioamide;propan-2-one;hydrochloride
CID 162095604
(2S)-2-(diethylcarbamothioylsulfanyl)propanoic acid
CID 9484279
(2R)-2-(diethylcarbamothioylsulfanyl)propanoic acid
CID 9484282
2-(Diethylcarbamothioylsulfanyl)propanoic acid
CID 13620672
Sodium 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate
CID 101335849

Frequently Asked Questions

What is the IUPAC name of 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride?
The IUPAC name of 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride (CID 158625365) is 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride.
What is the SMILES notation for 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride?
The canonical SMILES for 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride is C.CC(C)=O.CCN(CC)C(=S)SC(C)(C)C(=O)O.Cl.
What is the InChIKey of 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride?
The InChIKey is CJSWLMZQPUVXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S2.C3H6O.CH4.ClH/c1-5-10(6-2)8(13)14-9(3,4)7(11)12;1-3(2)4;;/h5-6H2,1-4H3,(H,11,12);1-2H3;1H4;1H.
What are the key properties of 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride?
2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride has a molecular weight of 345.96 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;methane;propan-2-one;hydrochloride is sourced from PubChem (CID 158625365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).