3-methyl-2-(2,4,6-trimethylphenyl)butanethioamide

C14H21NS — CID 82083484

IUPAC3-methyl-2-(2,4,6-trimethylphenyl)butanethioamide
SMILESCc1cc(C)c(C(C(N)=S)C(C)C)c(C)c1
InChIInChI=1S/C14H21NS/c1-8(2)12(14(15)16)13-10(4)6-9(3)7-11(13)5/h6-8,12H,1-5H3,(H2,15,16)
InChIKeyCBCAMUXYLIJREJ-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.64
Rot. Bonds3

About 3-methyl-2-(2,4,6-trimethylphenyl)butanethioamide

3-methyl-2-(2,4,6-trimethylphenyl)butanethioamide (PubChem CID 82083484) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 3-methyl-2-(2,4,6-trimethylphenyl)butanethioamide.

Molecular Properties

Compound Name3-methyl-2-(2,4,6-trimethylphenyl)butanethioamide
PubChem CID82083484
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name3-methyl-2-(2,4,6-trimethylphenyl)butanethioamide
SMILESCc1cc(C)c(C(C(N)=S)C(C)C)c(C)c1
InChIInChI=1S/C14H21NS/c1-8(2)12(14(15)16)13-10(4)6-9(3)7-11(13)5/h6-8,12H,1-5H3,(H2,15,16)
InChIKeyCBCAMUXYLIJREJ-UHFFFAOYSA-N
XLogP3.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-methyl-2-(2,4,6-trimethylphenyl)butanethioamide?
The IUPAC name of 3-methyl-2-(2,4,6-trimethylphenyl)butanethioamide (CID 82083484) is 3-methyl-2-(2,4,6-trimethylphenyl)butanethioamide.
What is the SMILES notation for 3-methyl-2-(2,4,6-trimethylphenyl)butanethioamide?
The canonical SMILES for 3-methyl-2-(2,4,6-trimethylphenyl)butanethioamide is Cc1cc(C)c(C(C(N)=S)C(C)C)c(C)c1.
What is the InChIKey of 3-methyl-2-(2,4,6-trimethylphenyl)butanethioamide?
The InChIKey is CBCAMUXYLIJREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-8(2)12(14(15)16)13-10(4)6-9(3)7-11(13)5/h6-8,12H,1-5H3,(H2,15,16).
What are the key properties of 3-methyl-2-(2,4,6-trimethylphenyl)butanethioamide?
3-methyl-2-(2,4,6-trimethylphenyl)butanethioamide has a molecular weight of 235.40 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2,4,6-trimethylphenyl)butanethioamide is sourced from PubChem (CID 82083484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).