2-methyl-3-(4-propan-2-ylsulfonylphenyl)butanethioamide

C14H21NO2S2 — CID 83927075

IUPAC2-methyl-3-(4-propan-2-ylsulfonylphenyl)butanethioamide
SMILESCC(C(N)=S)C(C)c1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C14H21NO2S2/c1-9(2)19(16,17)13-7-5-12(6-8-13)10(3)11(4)14(15)18/h5-11H,1-4H3,(H2,15,18)
InChIKeyMUWXAFZYNFXUKB-UHFFFAOYSA-N
MW299.46 g/mol
LogP2.89
Rot. Bonds5

About 2-methyl-3-(4-propan-2-ylsulfonylphenyl)butanethioamide

2-methyl-3-(4-propan-2-ylsulfonylphenyl)butanethioamide (PubChem CID 83927075) has the molecular formula C14H21NO2S2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 2-methyl-3-(4-propan-2-ylsulfonylphenyl)butanethioamide.

Molecular Properties

Compound Name2-methyl-3-(4-propan-2-ylsulfonylphenyl)butanethioamide
PubChem CID83927075
Molecular FormulaC14H21NO2S2
Molecular Weight299.46 g/mol
Exact Mass299.10
IUPAC Name2-methyl-3-(4-propan-2-ylsulfonylphenyl)butanethioamide
SMILESCC(C(N)=S)C(C)c1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C14H21NO2S2/c1-9(2)19(16,17)13-7-5-12(6-8-13)10(3)11(4)14(15)18/h5-11H,1-4H3,(H2,15,18)
InChIKeyMUWXAFZYNFXUKB-UHFFFAOYSA-N
XLogP2.89
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-3-(4-propan-2-ylsulfonylphenyl)butanethioamide?
The IUPAC name of 2-methyl-3-(4-propan-2-ylsulfonylphenyl)butanethioamide (CID 83927075) is 2-methyl-3-(4-propan-2-ylsulfonylphenyl)butanethioamide.
What is the SMILES notation for 2-methyl-3-(4-propan-2-ylsulfonylphenyl)butanethioamide?
The canonical SMILES for 2-methyl-3-(4-propan-2-ylsulfonylphenyl)butanethioamide is CC(C(N)=S)C(C)c1ccc(S(=O)(=O)C(C)C)cc1.
What is the InChIKey of 2-methyl-3-(4-propan-2-ylsulfonylphenyl)butanethioamide?
The InChIKey is MUWXAFZYNFXUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S2/c1-9(2)19(16,17)13-7-5-12(6-8-13)10(3)11(4)14(15)18/h5-11H,1-4H3,(H2,15,18).
What are the key properties of 2-methyl-3-(4-propan-2-ylsulfonylphenyl)butanethioamide?
2-methyl-3-(4-propan-2-ylsulfonylphenyl)butanethioamide has a molecular weight of 299.46 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-propan-2-ylsulfonylphenyl)butanethioamide is sourced from PubChem (CID 83927075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).