2,2-dimethyl-4-[methyl(2-methylsulfonylethyl)amino]butanethioamide

C10H22N2O2S2 — CID 79850638

IUPAC2,2-dimethyl-4-[methyl(2-methylsulfonylethyl)amino]butanethioamide
SMILESCN(CCC(C)(C)C(N)=S)CCS(C)(=O)=O
InChIInChI=1S/C10H22N2O2S2/c1-10(2,9(11)15)5-6-12(3)7-8-16(4,13)14/h5-8H2,1-4H3,(H2,11,15)
InChIKeyOGJRHFPRVQHYKJ-UHFFFAOYSA-N
MW266.43 g/mol
LogP0.67
Rot. Bonds7

About 2,2-dimethyl-4-[methyl(2-methylsulfonylethyl)amino]butanethioamide

2,2-dimethyl-4-[methyl(2-methylsulfonylethyl)amino]butanethioamide (PubChem CID 79850638) has the molecular formula C10H22N2O2S2 and a molecular weight of 266.43 g/mol. Its IUPAC name is 2,2-dimethyl-4-[methyl(2-methylsulfonylethyl)amino]butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-[methyl(2-methylsulfonylethyl)amino]butanethioamide
PubChem CID79850638
Molecular FormulaC10H22N2O2S2
Molecular Weight266.43 g/mol
Exact Mass266.11
IUPAC Name2,2-dimethyl-4-[methyl(2-methylsulfonylethyl)amino]butanethioamide
SMILESCN(CCC(C)(C)C(N)=S)CCS(C)(=O)=O
InChIInChI=1S/C10H22N2O2S2/c1-10(2,9(11)15)5-6-12(3)7-8-16(4,13)14/h5-8H2,1-4H3,(H2,11,15)
InChIKeyOGJRHFPRVQHYKJ-UHFFFAOYSA-N
XLogP0.67
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[methyl(2-methylsulfonylethyl)amino]butanethioamide?
The IUPAC name of 2,2-dimethyl-4-[methyl(2-methylsulfonylethyl)amino]butanethioamide (CID 79850638) is 2,2-dimethyl-4-[methyl(2-methylsulfonylethyl)amino]butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-[methyl(2-methylsulfonylethyl)amino]butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-[methyl(2-methylsulfonylethyl)amino]butanethioamide is CN(CCC(C)(C)C(N)=S)CCS(C)(=O)=O.
What is the InChIKey of 2,2-dimethyl-4-[methyl(2-methylsulfonylethyl)amino]butanethioamide?
The InChIKey is OGJRHFPRVQHYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O2S2/c1-10(2,9(11)15)5-6-12(3)7-8-16(4,13)14/h5-8H2,1-4H3,(H2,11,15).
What are the key properties of 2,2-dimethyl-4-[methyl(2-methylsulfonylethyl)amino]butanethioamide?
2,2-dimethyl-4-[methyl(2-methylsulfonylethyl)amino]butanethioamide has a molecular weight of 266.43 g/mol, XLogP of 0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[methyl(2-methylsulfonylethyl)amino]butanethioamide is sourced from PubChem (CID 79850638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).