2-(2,3,6-trichlorophenyl)ethanethioamide

C8H6Cl3NS — CID 82154868

IUPAC2-(2,3,6-trichlorophenyl)ethanethioamide
SMILESNC(=S)Cc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C8H6Cl3NS/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H2,12,13)
InChIKeyNGGQUBXTLUNMAH-UHFFFAOYSA-N
MW254.57 g/mol
LogP3.48
Rot. Bonds2

About 2-(2,3,6-trichlorophenyl)ethanethioamide

2-(2,3,6-trichlorophenyl)ethanethioamide (PubChem CID 82154868) has the molecular formula C8H6Cl3NS and a molecular weight of 254.57 g/mol. Its IUPAC name is 2-(2,3,6-trichlorophenyl)ethanethioamide.

Molecular Properties

Compound Name2-(2,3,6-trichlorophenyl)ethanethioamide
PubChem CID82154868
Molecular FormulaC8H6Cl3NS
Molecular Weight254.57 g/mol
Exact Mass252.93
IUPAC Name2-(2,3,6-trichlorophenyl)ethanethioamide
SMILESNC(=S)Cc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C8H6Cl3NS/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H2,12,13)
InChIKeyNGGQUBXTLUNMAH-UHFFFAOYSA-N
XLogP3.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.57
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-Chlorophenyl)ethanethioamide
CID 2806785
2-(2,4-Dichlorophenyl)ethanethioamide
CID 2747171
2-(2,6-Dichlorophenyl)ethanethioamide
CID 2743466
2,3-Dichlorothiobenzamide
CID 2799029
2,5-Dichlorobenzene-1-carbothioamide
CID 45040719
2-(3-Chlorophenyl)thioacetamide
CID 20113831
2-(2,4,5-Trichlorophenyl)ethanamine
CID 44364934
2-(3,4-Dichlorophenyl)ethanethioamide
CID 21504264
2-(2,3-Dichlorophenyl)thioacetamide
CID 21883016
2,3,5-Trichlorobenzenecarbothioamide
CID 24814779
2-(2,3,5-Trichlorophenyl)ethanamine
CID 19703413
2,3,6-Trichlorobenzeneethanamine
CID 19704096

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,6-trichlorophenyl)ethanethioamide?
The IUPAC name of 2-(2,3,6-trichlorophenyl)ethanethioamide (CID 82154868) is 2-(2,3,6-trichlorophenyl)ethanethioamide.
What is the SMILES notation for 2-(2,3,6-trichlorophenyl)ethanethioamide?
The canonical SMILES for 2-(2,3,6-trichlorophenyl)ethanethioamide is NC(=S)Cc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 2-(2,3,6-trichlorophenyl)ethanethioamide?
The InChIKey is NGGQUBXTLUNMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl3NS/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H2,12,13).
What are the key properties of 2-(2,3,6-trichlorophenyl)ethanethioamide?
2-(2,3,6-trichlorophenyl)ethanethioamide has a molecular weight of 254.57 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,6-trichlorophenyl)ethanethioamide is sourced from PubChem (CID 82154868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).