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

C15H17F3N4S — CID 2955652

IUPAC1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCc1c(C(C)NC(=S)Nc2ccccc2C(F)(F)F)cnn1C
InChIInChI=1S/C15H17F3N4S/c1-9(11-8-19-22(3)10(11)2)20-14(23)21-13-7-5-4-6-12(13)15(16,17)18/h4-9H,1-3H3,(H2,20,21,23)
InChIKeyNLDYXIZUWKSHLL-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.79
Rot. Bonds3

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

1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 2955652) has the molecular formula C15H17F3N4S and a molecular weight of 342.39 g/mol. Its IUPAC name is 1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID2955652
Molecular FormulaC15H17F3N4S
Molecular Weight342.39 g/mol
Exact Mass342.11
IUPAC Name1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCc1c(C(C)NC(=S)Nc2ccccc2C(F)(F)F)cnn1C
InChIInChI=1S/C15H17F3N4S/c1-9(11-8-19-22(3)10(11)2)20-14(23)21-13-7-5-4-6-12(13)15(16,17)18/h4-9H,1-3H3,(H2,20,21,23)
InChIKeyNLDYXIZUWKSHLL-UHFFFAOYSA-N
XLogP3.79
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.79
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-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6878515
N-(1-Imidazoline-2-ylmethyl)-2-[1-(2,2,2-trifluoroethyl)-1H-pyrazole-5-yl]aniline
CID 22493344
N-(3-chloro-2-methylphenyl)-N'-[(1-ethyl-1H-pyrazol-4-yl)methyl]thiourea
CID 970584
N-(2-methyl-2H-indazol-5-yl)thiourea
CID 1491257
1-(1H-indazol-4-yl)-3-methylthiourea
CID 1481954
N-(2,4-difluorophenyl)-N'-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]urea
CID 2956297
1-[2-(Trifluoromethyl)phenyl]-3-[2-(1,3,5-trimethyl-1H-pyrazol-4-YL)ethyl]urea
CID 16028480
N-(1-methyl-1H-indazol-5-yl)thiourea
CID 2768037
1-(2,4-Difluorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 969988
1-(5-Methyl-1-(o-tolyl)-1H-pyrazol-4-yl)ethanamine
CID 43209033
1-[1-(1,5-Dimethylpyrazol-4-yl)ethyl]-3-(2-fluorophenyl)urea
CID 45811864
1-Propyl-3-[2-(pyrazol-1-ylmethyl)phenyl]urea
CID 45821662

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 2955652) is 1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea is Cc1c(C(C)NC(=S)Nc2ccccc2C(F)(F)F)cnn1C.
What is the InChIKey of 1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is NLDYXIZUWKSHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4S/c1-9(11-8-19-22(3)10(11)2)20-14(23)21-13-7-5-4-6-12(13)15(16,17)18/h4-9H,1-3H3,(H2,20,21,23).
What are the key properties of 1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 342.39 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2955652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).