1-(1,5-dimethylpyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea

C13H13F3N4S — CID 17375392

IUPAC1-(1,5-dimethylpyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCc1c(NC(=S)Nc2ccccc2C(F)(F)F)cnn1C
InChIInChI=1S/C13H13F3N4S/c1-8-11(7-17-20(8)2)19-12(21)18-10-6-4-3-5-9(10)13(14,15)16/h3-7H,1-2H3,(H2,18,19,21)
InChIKeyNDJFLRRLYVEZQN-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.56
Rot. Bonds2

About 1-(1,5-dimethylpyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea

1-(1,5-dimethylpyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 17375392) has the molecular formula C13H13F3N4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-(1,5-dimethylpyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(1,5-dimethylpyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID17375392
Molecular FormulaC13H13F3N4S
Molecular Weight314.34 g/mol
Exact Mass314.08
IUPAC Name1-(1,5-dimethylpyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCc1c(NC(=S)Nc2ccccc2C(F)(F)F)cnn1C
InChIInChI=1S/C13H13F3N4S/c1-8-11(7-17-20(8)2)19-12(21)18-10-6-4-3-5-9(10)13(14,15)16/h3-7H,1-2H3,(H2,18,19,21)
InChIKeyNDJFLRRLYVEZQN-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-(1,5-dimethylpyrazol-4-yl)-3-(2-methylphenyl)thiourea
CID 17264839
1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19655536
1-methyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylic acid
CID 19496083
4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 880639
1-[2-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 35283624
1-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea
CID 19326845
1-(1,5-dimethylpyrazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 108813241
1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19679212
1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 87654898
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19687464
1-(2-methyl-3-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 1297073
1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17300035

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea (CID 17375392) is 1-(1,5-dimethylpyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(1,5-dimethylpyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(1,5-dimethylpyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea is Cc1c(NC(=S)Nc2ccccc2C(F)(F)F)cnn1C.
What is the InChIKey of 1-(1,5-dimethylpyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is NDJFLRRLYVEZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4S/c1-8-11(7-17-20(8)2)19-12(21)18-10-6-4-3-5-9(10)13(14,15)16/h3-7H,1-2H3,(H2,18,19,21).
What are the key properties of 1-(1,5-dimethylpyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
1-(1,5-dimethylpyrazol-4-yl)-3-[2-(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-(1,5-dimethylpyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17375392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).