5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide

C13H11Cl2F3N4OS2 — CID 10113566

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide
SMILESCCS(=O)c1c(C(N)=S)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C13H11Cl2F3N4OS2/c1-2-25(23)10-8(12(20)24)21-22(11(10)19)9-6(14)3-5(4-7(9)15)13(16,17)18/h3-4H,2,19H2,1H3,(H2,20,24)
InChIKeyPNTBJOMCNZIYCO-UHFFFAOYSA-N
MW431.29 g/mol
LogP3.54
Rot. Bonds4

About 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide (PubChem CID 10113566) has the molecular formula C13H11Cl2F3N4OS2 and a molecular weight of 431.29 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide
PubChem CID10113566
Molecular FormulaC13H11Cl2F3N4OS2
Molecular Weight431.29 g/mol
Exact Mass429.97
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide
SMILESCCS(=O)c1c(C(N)=S)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C13H11Cl2F3N4OS2/c1-2-25(23)10-8(12(20)24)21-22(11(10)19)9-6(14)3-5(4-7(9)15)13(16,17)18/h3-4H,2,19H2,1H3,(H2,20,24)
InChIKeyPNTBJOMCNZIYCO-UHFFFAOYSA-N
XLogP3.54
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 53.54
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-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide (CID 10113566) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide is CCS(=O)c1c(C(N)=S)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide?
The InChIKey is PNTBJOMCNZIYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2F3N4OS2/c1-2-25(23)10-8(12(20)24)21-22(11(10)19)9-6(14)3-5(4-7(9)15)13(16,17)18/h3-4H,2,19H2,1H3,(H2,20,24).
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide has a molecular weight of 431.29 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide is sourced from PubChem (CID 10113566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).