3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide

C11H8ClFN2OS — CID 2780924

IUPAC3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(N)=S
InChIInChI=1S/C11H8ClFN2OS/c1-5-8(11(14)17)10(15-16-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H2,14,17)
InChIKeyBLDCXVWPXBITNH-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.08
Rot. Bonds2

About 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide

3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide (PubChem CID 2780924) has the molecular formula C11H8ClFN2OS and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide
PubChem CID2780924
Molecular FormulaC11H8ClFN2OS
Molecular Weight270.72 g/mol
Exact Mass270.00
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(N)=S
InChIInChI=1S/C11H8ClFN2OS/c1-5-8(11(14)17)10(15-16-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H2,14,17)
InChIKeyBLDCXVWPXBITNH-UHFFFAOYSA-N
XLogP3.08
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carbonyl chloride
CID 78212
4-Isoxazolecarbonyl chloride, 3-(2-chlorophenyl)-5-methyl-
CID 96590
3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride
CID 2736581
3-(2-Chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 653647
3-(2-Chloro-6-fluorophenyl)-5-[2-(dimethylamino)vinyl]-4-isoxazolecarbonitrile
CID 1473179
3-(2-Chlorophenyl)-5-methyl-4-phenyl-1,2-oxazole
CID 57780773
1-[3-(2,4-Dichlorophenyl)-5-methylisoxazol-4-yl]ethan-1-one
CID 2745589
[3-(2,6-Dichlorophenyl)-5-methylisoxazol-4-yl](4-fluorophenyl)methanone
CID 2805187
[3-(2-Chloro-6-fluorophenyl)-5-methylisoxazol-4-yl](phenyl)methanone
CID 2805172
[3-(2-Chlorophenyl)-5-methylisoxazol-4-yl](phenyl)methanone
CID 2805173
3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid
CID 77520
3-(2-Chloro-6-fluoro-phenyl)-5-methyl-isoxazole-4-carboxylic acid methyl ester
CID 2775337

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide (CID 2780924) is 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide is Cc1onc(-c2c(F)cccc2Cl)c1C(N)=S.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide?
The InChIKey is BLDCXVWPXBITNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2OS/c1-5-8(11(14)17)10(15-16-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H2,14,17).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide?
3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide has a molecular weight of 270.72 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide is sourced from PubChem (CID 2780924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).