5-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide

C12H10F3N3S — CID 107929444

IUPAC5-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
SMILESCc1ccc(-n2cc(C(F)(F)F)cn2)c(C(N)=S)c1
InChIInChI=1S/C12H10F3N3S/c1-7-2-3-10(9(4-7)11(16)19)18-6-8(5-17-18)12(13,14)15/h2-6H,1H3,(H2,16,19)
InChIKeyUOIZJKASWIBJSW-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.83
Rot. Bonds2

About 5-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide

5-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide (PubChem CID 107929444) has the molecular formula C12H10F3N3S and a molecular weight of 285.29 g/mol. Its IUPAC name is 5-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
PubChem CID107929444
Molecular FormulaC12H10F3N3S
Molecular Weight285.29 g/mol
Exact Mass285.05
IUPAC Name5-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
SMILESCc1ccc(-n2cc(C(F)(F)F)cn2)c(C(N)=S)c1
InChIInChI=1S/C12H10F3N3S/c1-7-2-3-10(9(4-7)11(16)19)18-6-8(5-17-18)12(13,14)15/h2-6H,1H3,(H2,16,19)
InChIKeyUOIZJKASWIBJSW-UHFFFAOYSA-N
XLogP2.83
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.83
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

N'-hydroxy-5-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide
CID 107930080
2-(4-bromopyrazol-1-yl)-5-methylbenzenecarbothioamide
CID 107929433
6-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carbothioamide
CID 107548328
3-methyl-5-[4-(trifluoromethyl)pyrazol-1-yl]isoquinolin-8-amine
CID 102713739
3-chloro-N'-hydroxy-4-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide
CID 77022005
4-chloro-N'-hydroxy-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide
CID 77021985
1-(4-chloro-3-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrazole
CID 118286964
ethane;4-[4-(trifluoromethyl)pyrazol-1-yl]aniline
CID 145417662
2-[4-methyl-3-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine
CID 105410763
ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate
CID 81499001
2-amino-5-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-4-carboxylic acid
CID 114195589
2-imidazol-1-yl-5-(trifluoromethyl)benzenecarbothioamide
CID 43331299

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
The IUPAC name of 5-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide (CID 107929444) is 5-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide is Cc1ccc(-n2cc(C(F)(F)F)cn2)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
The InChIKey is UOIZJKASWIBJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3S/c1-7-2-3-10(9(4-7)11(16)19)18-6-8(5-17-18)12(13,14)15/h2-6H,1H3,(H2,16,19).
What are the key properties of 5-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
5-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide has a molecular weight of 285.29 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide is sourced from PubChem (CID 107929444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).