3-(2,4-dichlorophenyl)-2-methylbutanethioamide

C11H13Cl2NS — CID 83928346

IUPAC3-(2,4-dichlorophenyl)-2-methylbutanethioamide
SMILESCC(C(N)=S)C(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H13Cl2NS/c1-6(7(2)11(14)15)9-4-3-8(12)5-10(9)13/h3-7H,1-2H3,(H2,14,15)
InChIKeyFYQJENQNLOSGNG-UHFFFAOYSA-N
MW262.21 g/mol
LogP4.02
Rot. Bonds3

About 3-(2,4-dichlorophenyl)-2-methylbutanethioamide

3-(2,4-dichlorophenyl)-2-methylbutanethioamide (PubChem CID 83928346) has the molecular formula C11H13Cl2NS and a molecular weight of 262.21 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2-methylbutanethioamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-2-methylbutanethioamide
PubChem CID83928346
Molecular FormulaC11H13Cl2NS
Molecular Weight262.21 g/mol
Exact Mass261.01
IUPAC Name3-(2,4-dichlorophenyl)-2-methylbutanethioamide
SMILESCC(C(N)=S)C(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H13Cl2NS/c1-6(7(2)11(14)15)9-4-3-8(12)5-10(9)13/h3-7H,1-2H3,(H2,14,15)
InChIKeyFYQJENQNLOSGNG-UHFFFAOYSA-N
XLogP4.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2,4-dichlorophenyl)ethanamine
CID 2496562
2-(2,4-dichlorophenyl)pentan-3-ol
CID 79297929
2-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 110884485
1-(2,4-dichlorophenyl)ethanamine;ethane
CID 142953133
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 26602537
2-(2,4-dichlorophenyl)hexan-3-amine
CID 83048374
N-[1-(2,4-dichlorophenyl)ethyl]hydroxylamine
CID 16740749
1-amino-2-[1-(2,4-dichlorophenyl)ethyl]guanidine
CID 64869015
2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
CID 43102436
2,4-dichloro-1-(1-chloro-2-methylpropyl)benzene
CID 63443975
2-(2,4-dichlorophenyl)propanoyl chloride
CID 14408749
(3R)-3-(2,4-dichlorophenyl)butan-1-amine
CID 95914063

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-2-methylbutanethioamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-2-methylbutanethioamide (CID 83928346) is 3-(2,4-dichlorophenyl)-2-methylbutanethioamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-2-methylbutanethioamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-2-methylbutanethioamide is CC(C(N)=S)C(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-2-methylbutanethioamide?
The InChIKey is FYQJENQNLOSGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NS/c1-6(7(2)11(14)15)9-4-3-8(12)5-10(9)13/h3-7H,1-2H3,(H2,14,15).
What are the key properties of 3-(2,4-dichlorophenyl)-2-methylbutanethioamide?
3-(2,4-dichlorophenyl)-2-methylbutanethioamide has a molecular weight of 262.21 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-2-methylbutanethioamide is sourced from PubChem (CID 83928346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).