5-amino-1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbothioamide

C12H9BrClF3N4OS2 — CID 10298328

IUPAC5-amino-1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbothioamide
SMILESCS(=O)c1c(C(N)=S)nn(-c2c(Cl)cc(C(F)(F)F)cc2Br)c1N
InChIInChI=1S/C12H9BrClF3N4OS2/c1-24(22)9-7(11(19)23)20-21(10(9)18)8-5(13)2-4(3-6(8)14)12(15,16)17/h2-3H,18H2,1H3,(H2,19,23)
InChIKeyCICWDLGVJKMEIX-UHFFFAOYSA-N
MW461.72 g/mol
LogP3.26
Rot. Bonds3

About 5-amino-1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbothioamide

5-amino-1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbothioamide (PubChem CID 10298328) has the molecular formula C12H9BrClF3N4OS2 and a molecular weight of 461.72 g/mol. Its IUPAC name is 5-amino-1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbothioamide.

Molecular Properties

Compound Name5-amino-1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbothioamide
PubChem CID10298328
Molecular FormulaC12H9BrClF3N4OS2
Molecular Weight461.72 g/mol
Exact Mass459.90
IUPAC Name5-amino-1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbothioamide
SMILESCS(=O)c1c(C(N)=S)nn(-c2c(Cl)cc(C(F)(F)F)cc2Br)c1N
InChIInChI=1S/C12H9BrClF3N4OS2/c1-24(22)9-7(11(19)23)20-21(10(9)18)8-5(13)2-4(3-6(8)14)12(15,16)17/h2-3H,18H2,1H3,(H2,19,23)
InChIKeyCICWDLGVJKMEIX-UHFFFAOYSA-N
XLogP3.26
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.72
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbothioamide?
The IUPAC name of 5-amino-1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbothioamide (CID 10298328) is 5-amino-1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbothioamide.
What is the SMILES notation for 5-amino-1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbothioamide?
The canonical SMILES for 5-amino-1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbothioamide is CS(=O)c1c(C(N)=S)nn(-c2c(Cl)cc(C(F)(F)F)cc2Br)c1N.
What is the InChIKey of 5-amino-1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbothioamide?
The InChIKey is CICWDLGVJKMEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClF3N4OS2/c1-24(22)9-7(11(19)23)20-21(10(9)18)8-5(13)2-4(3-6(8)14)12(15,16)17/h2-3H,18H2,1H3,(H2,19,23).
What are the key properties of 5-amino-1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbothioamide?
5-amino-1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbothioamide has a molecular weight of 461.72 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbothioamide is sourced from PubChem (CID 10298328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).