3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide

C19H17F3N4S — CID 1473151

IUPAC3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide
SMILESCN(C)c1nn(C(=S)Nc2cccc(C(F)(F)F)c2)cc1-c1ccccc1
InChIInChI=1S/C19H17F3N4S/c1-25(2)17-16(13-7-4-3-5-8-13)12-26(24-17)18(27)23-15-10-6-9-14(11-15)19(20,21)22/h3-12H,1-2H3,(H,23,27)
InChIKeyQZGKDKHINWROPH-UHFFFAOYSA-N
MW390.43 g/mol
LogP4.88
Rot. Bonds3

About 3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide

3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide (PubChem CID 1473151) has the molecular formula C19H17F3N4S and a molecular weight of 390.43 g/mol. Its IUPAC name is 3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide.

Molecular Properties

Compound Name3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide
PubChem CID1473151
Molecular FormulaC19H17F3N4S
Molecular Weight390.43 g/mol
Exact Mass390.11
IUPAC Name3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide
SMILESCN(C)c1nn(C(=S)Nc2cccc(C(F)(F)F)c2)cc1-c1ccccc1
InChIInChI=1S/C19H17F3N4S/c1-25(2)17-16(13-7-4-3-5-8-13)12-26(24-17)18(27)23-15-10-6-9-14(11-15)19(20,21)22/h3-12H,1-2H3,(H,23,27)
InChIKeyQZGKDKHINWROPH-UHFFFAOYSA-N
XLogP4.88
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-(2-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2421688
3,5-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 19654078
1-(1,3-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4863091
2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide
CID 141059114
2-[[4-ethyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53127879
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17379489
1-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2740275
1-ethyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
CID 3346401
(2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide
CID 97010091
1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 131849076

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide?
The IUPAC name of 3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide (CID 1473151) is 3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide.
What is the SMILES notation for 3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide?
The canonical SMILES for 3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide is CN(C)c1nn(C(=S)Nc2cccc(C(F)(F)F)c2)cc1-c1ccccc1.
What is the InChIKey of 3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide?
The InChIKey is QZGKDKHINWROPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4S/c1-25(2)17-16(13-7-4-3-5-8-13)12-26(24-17)18(27)23-15-10-6-9-14(11-15)19(20,21)22/h3-12H,1-2H3,(H,23,27).
What are the key properties of 3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide?
3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide has a molecular weight of 390.43 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide is sourced from PubChem (CID 1473151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).