1-(1,3-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea

C13H13F3N4S — CID 4863091

IUPAC1-(1,3-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1nn(C)cc1NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N4S/c1-8-11(7-20(2)19-8)18-12(21)17-10-5-3-4-9(6-10)13(14,15)16/h3-7H,1-2H3,(H2,17,18,21)
InChIKeyGDZHRHCWQCZBSX-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.56
Rot. Bonds2

About 1-(1,3-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(1,3-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 4863091) has the molecular formula C13H13F3N4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID4863091
Molecular FormulaC13H13F3N4S
Molecular Weight314.34 g/mol
Exact Mass314.08
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1nn(C)cc1NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N4S/c1-8-11(7-20(2)19-8)18-12(21)17-10-5-3-4-9(6-10)13(14,15)16/h3-7H,1-2H3,(H2,17,18,21)
InChIKeyGDZHRHCWQCZBSX-UHFFFAOYSA-N
XLogP3.56
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19687237
1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489486
1-(3,4,5,6-tetramethyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 160954925
1-(2,3-dimethylphenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea
CID 19342847
1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 17284087
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17379489
1-(5-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19686091
1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19677064
1-(2-chloro-5-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489485

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 4863091) is 1-(1,3-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea is Cc1nn(C)cc1NC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is GDZHRHCWQCZBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4S/c1-8-11(7-20(2)19-8)18-12(21)17-10-5-3-4-9(6-10)13(14,15)16/h3-7H,1-2H3,(H2,17,18,21).
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(1,3-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 314.34 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 4863091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).