1-(3,4-dichlorophenyl)-3-methyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione

C13H6Cl2F3N3S2 — CID 10872957

IUPAC1-(3,4-dichlorophenyl)-3-methyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione
SMILESCc1nn(-c2ccc(Cl)c(Cl)c2)c2nc(C(F)(F)F)sc(=S)c12
InChIInChI=1S/C13H6Cl2F3N3S2/c1-5-9-10(19-12(13(16,17)18)23-11(9)22)21(20-5)6-2-3-7(14)8(15)4-6/h2-4H,1H3
InChIKeyDAEXODVYQNFLBS-UHFFFAOYSA-N
MW396.25 g/mol
LogP5.85
Rot. Bonds1

About 1-(3,4-dichlorophenyl)-3-methyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione

1-(3,4-dichlorophenyl)-3-methyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione (PubChem CID 10872957) has the molecular formula C13H6Cl2F3N3S2 and a molecular weight of 396.25 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-methyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-methyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione
PubChem CID10872957
Molecular FormulaC13H6Cl2F3N3S2
Molecular Weight396.25 g/mol
Exact Mass394.93
IUPAC Name1-(3,4-dichlorophenyl)-3-methyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione
SMILESCc1nn(-c2ccc(Cl)c(Cl)c2)c2nc(C(F)(F)F)sc(=S)c12
InChIInChI=1S/C13H6Cl2F3N3S2/c1-5-9-10(19-12(13(16,17)18)23-11(9)22)21(20-5)6-2-3-7(14)8(15)4-6/h2-4H,1H3
InChIKeyDAEXODVYQNFLBS-UHFFFAOYSA-N
XLogP5.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.25
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
CID 136240025
3-Methyl-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione
CID 10991045
5-Amino-1-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 139697507
1-(3-chlorophenyl)-3-ethyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
CID 155714886
1-(3-chlorophenyl)-6-(difluoromethyl)-3-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
CID 155714889
1-(3-chlorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
CID 155714893
1-(3-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
CID 155714913
1-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
CID 155714925
5-Amino-1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide
CID 13496609
2-(3,4-Dichlorophenyl)-2,6-dihydro-4H-thieno(3,4-c)pyrazol-3-amine
CID 10613177
2-(3,4-dichlorophenyl)-4,5-dimethyl-2,3-dihydro-1H-pyrazol-3-imine
CID 54594224

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-methyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-methyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione (CID 10872957) is 1-(3,4-dichlorophenyl)-3-methyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-methyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-methyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione is Cc1nn(-c2ccc(Cl)c(Cl)c2)c2nc(C(F)(F)F)sc(=S)c12.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-methyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione?
The InChIKey is DAEXODVYQNFLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F3N3S2/c1-5-9-10(19-12(13(16,17)18)23-11(9)22)21(20-5)6-2-3-7(14)8(15)4-6/h2-4H,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-methyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione?
1-(3,4-dichlorophenyl)-3-methyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione has a molecular weight of 396.25 g/mol, XLogP of 5.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-methyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione is sourced from PubChem (CID 10872957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).