2-methyl-3-(2,4,6-trichlorophenoxy)propanethioamide

C10H10Cl3NOS — CID 43175363

IUPAC2-methyl-3-(2,4,6-trichlorophenoxy)propanethioamide
SMILESCC(COc1c(Cl)cc(Cl)cc1Cl)C(N)=S
InChIInChI=1S/C10H10Cl3NOS/c1-5(10(14)16)4-15-9-7(12)2-6(11)3-8(9)13/h2-3,5H,4H2,1H3,(H2,14,16)
InChIKeyILGVEIIBDMVRIY-UHFFFAOYSA-N
MW298.62 g/mol
LogP3.95
Rot. Bonds4

About 2-methyl-3-(2,4,6-trichlorophenoxy)propanethioamide

2-methyl-3-(2,4,6-trichlorophenoxy)propanethioamide (PubChem CID 43175363) has the molecular formula C10H10Cl3NOS and a molecular weight of 298.62 g/mol. Its IUPAC name is 2-methyl-3-(2,4,6-trichlorophenoxy)propanethioamide.

Molecular Properties

Compound Name2-methyl-3-(2,4,6-trichlorophenoxy)propanethioamide
PubChem CID43175363
Molecular FormulaC10H10Cl3NOS
Molecular Weight298.62 g/mol
Exact Mass296.95
IUPAC Name2-methyl-3-(2,4,6-trichlorophenoxy)propanethioamide
SMILESCC(COc1c(Cl)cc(Cl)cc1Cl)C(N)=S
InChIInChI=1S/C10H10Cl3NOS/c1-5(10(14)16)4-15-9-7(12)2-6(11)3-8(9)13/h2-3,5H,4H2,1H3,(H2,14,16)
InChIKeyILGVEIIBDMVRIY-UHFFFAOYSA-N
XLogP3.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.62
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanethioamide
CID 43607868
3-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-2-methylpropanamide
CID 54930692
1-amino-3-(2,4,6-trichlorophenoxy)propan-2-ol
CID 16642389
3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]-2-methylpropanamide
CID 63057958
5-(2,4,6-trichlorophenoxy)pentanethioamide
CID 54966446
3-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]-2-methylpropanamide
CID 63056123
[(2R)-2-hydroxy-3-(2,4,6-trichlorophenoxy)propyl]-dimethylazanium
CID 1409843
1,3,5-trichloro-2-(3-methylbutoxy)benzene
CID 91691972
1-[2,4-dichloro-6-(hydroxymethyl)phenoxy]propan-2-ol
CID 60884982
1-(2,6-dichloro-4-methylphenoxy)propan-2-ol
CID 90679727
1-cyclopropyl-2-(2,4,6-trichlorophenoxy)ethanol
CID 63907675
[3,5-dichloro-2-(2-methylbutoxy)phenyl]methanamine
CID 62104008

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,4,6-trichlorophenoxy)propanethioamide?
The IUPAC name of 2-methyl-3-(2,4,6-trichlorophenoxy)propanethioamide (CID 43175363) is 2-methyl-3-(2,4,6-trichlorophenoxy)propanethioamide.
What is the SMILES notation for 2-methyl-3-(2,4,6-trichlorophenoxy)propanethioamide?
The canonical SMILES for 2-methyl-3-(2,4,6-trichlorophenoxy)propanethioamide is CC(COc1c(Cl)cc(Cl)cc1Cl)C(N)=S.
What is the InChIKey of 2-methyl-3-(2,4,6-trichlorophenoxy)propanethioamide?
The InChIKey is ILGVEIIBDMVRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl3NOS/c1-5(10(14)16)4-15-9-7(12)2-6(11)3-8(9)13/h2-3,5H,4H2,1H3,(H2,14,16).
What are the key properties of 2-methyl-3-(2,4,6-trichlorophenoxy)propanethioamide?
2-methyl-3-(2,4,6-trichlorophenoxy)propanethioamide has a molecular weight of 298.62 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,4,6-trichlorophenoxy)propanethioamide is sourced from PubChem (CID 43175363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).