1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea

C21H21F3N4S — CID 19344444

IUPAC1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2c(C)nn(Cc3cccc(C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C21H21F3N4S/c1-13-7-9-18(10-8-13)25-20(29)26-19-14(2)27-28(15(19)3)12-16-5-4-6-17(11-16)21(22,23)24/h4-11H,12H2,1-3H3,(H2,25,26,29)
InChIKeyRDNMPURYIVVYIL-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.68
Rot. Bonds4

About 1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea

1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea (PubChem CID 19344444) has the molecular formula C21H21F3N4S and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea
PubChem CID19344444
Molecular FormulaC21H21F3N4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2c(C)nn(Cc3cccc(C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C21H21F3N4S/c1-13-7-9-18(10-8-13)25-20(29)26-19-14(2)27-28(15(19)3)12-16-5-4-6-17(11-16)21(22,23)24/h4-11H,12H2,1-3H3,(H2,25,26,29)
InChIKeyRDNMPURYIVVYIL-UHFFFAOYSA-N
XLogP5.68
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.68
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-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-methylthiourea
CID 19344472
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17379489
1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344464
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19677064
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19344248
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea
CID 19405577
1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19344485
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19677021
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343544
1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343777
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
CID 19291495

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea (CID 19344444) is 1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)Nc2c(C)nn(Cc3cccc(C(F)(F)F)c3)c2C)cc1.
What is the InChIKey of 1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea?
The InChIKey is RDNMPURYIVVYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4S/c1-13-7-9-18(10-8-13)25-20(29)26-19-14(2)27-28(15(19)3)12-16-5-4-6-17(11-16)21(22,23)24/h4-11H,12H2,1-3H3,(H2,25,26,29).
What are the key properties of 1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea?
1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea has a molecular weight of 418.49 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 19344444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).