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

C14H15F3N4S — CID 971454

IUPAC1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
SMILESCc1nn(C)c(C)c1NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N4S/c1-8-12(9(2)21(3)20-8)19-13(22)18-11-6-4-5-10(7-11)14(15,16)17/h4-7H,1-3H3,(H2,18,19,22)
InChIKeyANYXDEBCEJKACD-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.86
Rot. Bonds2

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

1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea (PubChem CID 971454) has the molecular formula C14H15F3N4S and a molecular weight of 328.36 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
PubChem CID971454
Molecular FormulaC14H15F3N4S
Molecular Weight328.36 g/mol
Exact Mass328.10
IUPAC Name1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
SMILESCc1nn(C)c(C)c1NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N4S/c1-8-12(9(2)21(3)20-8)19-13(22)18-11-6-4-5-10(7-11)14(15,16)17/h4-7H,1-3H3,(H2,18,19,22)
InChIKeyANYXDEBCEJKACD-UHFFFAOYSA-N
XLogP3.86
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.86
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

5-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]methyl}-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 999054
N-[3-(trifluoromethyl)phenyl]-N'-(1,3,5-trimethyl-1H-pyrazol-4-yl)urea
CID 970204
4-benzyl-5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4H-1,2,4-triazol-3-yl hydrosulfide
CID 998440
1-Methyl-5-phenyl-3-trifluoromethyl-1H-pyrazol-4-ylamine
CID 71041357
3,5-Dimethyl-4-(p-tolylazo)thiopyrazole-1-carboxamide
CID 3034568
4-(4-methylphenyl)-5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4H-1,2,4-triazol-3-yl hydrosulfide
CID 998528
5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 756793
3,5-Dimethyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazole-1-carbodithioic acid
CID 335786
1-(2,4-Difluorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 969988
1-(3,4-Difluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 47032156
4-[(3-Fluorophenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide
CID 4034385
5-Phenyl-3-(trifluoromethyl)pyrazole-1-carbothioamide
CID 139219002

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea (CID 971454) is 1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea is Cc1nn(C)c(C)c1NC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
The InChIKey is ANYXDEBCEJKACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4S/c1-8-12(9(2)21(3)20-8)19-13(22)18-11-6-4-5-10(7-11)14(15,16)17/h4-7H,1-3H3,(H2,18,19,22).
What are the key properties of 1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea has a molecular weight of 328.36 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 971454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).