4-(1-aminoethylsulfinyl)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3-carbothioamide

C13H11Cl2F3N4O2S2 — CID 139887151

IUPAC4-(1-aminoethylsulfinyl)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3-carbothioamide
SMILESCC(N)S(=O)c1cn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)nc1C(N)=S
InChIInChI=1S/C13H11Cl2F3N4O2S2/c1-5(19)26(23)9-4-22(21-10(9)12(20)25)11-7(14)2-6(3-8(11)15)24-13(16,17)18/h2-5H,19H2,1H3,(H2,20,25)
InChIKeyNITQQTZCDXIJFN-UHFFFAOYSA-N
MW447.29 g/mol
LogP3.12
Rot. Bonds5

About 4-(1-aminoethylsulfinyl)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3-carbothioamide

4-(1-aminoethylsulfinyl)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3-carbothioamide (PubChem CID 139887151) has the molecular formula C13H11Cl2F3N4O2S2 and a molecular weight of 447.29 g/mol. Its IUPAC name is 4-(1-aminoethylsulfinyl)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3-carbothioamide.

Molecular Properties

Compound Name4-(1-aminoethylsulfinyl)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3-carbothioamide
PubChem CID139887151
Molecular FormulaC13H11Cl2F3N4O2S2
Molecular Weight447.29 g/mol
Exact Mass445.97
IUPAC Name4-(1-aminoethylsulfinyl)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3-carbothioamide
SMILESCC(N)S(=O)c1cn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)nc1C(N)=S
InChIInChI=1S/C13H11Cl2F3N4O2S2/c1-5(19)26(23)9-4-22(21-10(9)12(20)25)11-7(14)2-6(3-8(11)15)24-13(16,17)18/h2-5H,19H2,1H3,(H2,20,25)
InChIKeyNITQQTZCDXIJFN-UHFFFAOYSA-N
XLogP3.12
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-methylimidazole
CID 19754631
1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(trifluoromethylsulfinyl)imidazole
CID 19754606
4-[chloro(difluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]imidazole
CID 19754609
2-[2-chloro-6-methyl-4-(trifluoromethoxy)phenyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine;methane
CID 144685242
2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]triazole-4-carbaldehyde
CID 19778331
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide
CID 10113566
2-amino-6-chloro-4-(trifluoromethoxy)benzamide
CID 119001912
5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile
CID 11443032
2-chloro-5-(trifluoromethoxy)benzamide
CID 119004987
2-amino-3-[2,6-dichloro-4-(trifluoromethoxy)phenyl]propan-1-ol
CID 170893686
5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3,4-dicarbonitrile
CID 22618427
4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-methylimidazole
CID 19754554

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethylsulfinyl)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3-carbothioamide?
The IUPAC name of 4-(1-aminoethylsulfinyl)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3-carbothioamide (CID 139887151) is 4-(1-aminoethylsulfinyl)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3-carbothioamide.
What is the SMILES notation for 4-(1-aminoethylsulfinyl)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3-carbothioamide?
The canonical SMILES for 4-(1-aminoethylsulfinyl)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3-carbothioamide is CC(N)S(=O)c1cn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)nc1C(N)=S.
What is the InChIKey of 4-(1-aminoethylsulfinyl)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3-carbothioamide?
The InChIKey is NITQQTZCDXIJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2F3N4O2S2/c1-5(19)26(23)9-4-22(21-10(9)12(20)25)11-7(14)2-6(3-8(11)15)24-13(16,17)18/h2-5H,19H2,1H3,(H2,20,25).
What are the key properties of 4-(1-aminoethylsulfinyl)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3-carbothioamide?
4-(1-aminoethylsulfinyl)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3-carbothioamide has a molecular weight of 447.29 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethylsulfinyl)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazole-3-carbothioamide is sourced from PubChem (CID 139887151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).