1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C18H19F3N2S — CID 17298996

IUPAC1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc(C(C)NC(=S)Nc2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C18H19F3N2S/c1-11-7-8-16(12(2)9-11)13(3)22-17(24)23-15-6-4-5-14(10-15)18(19,20)21/h4-10,13H,1-3H3,(H2,22,23,24)
InChIKeyHDADOCGXLHWHIM-UHFFFAOYSA-N
MW352.43 g/mol
LogP5.37
Rot. Bonds3

About 1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 17298996) has the molecular formula C18H19F3N2S and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID17298996
Molecular FormulaC18H19F3N2S
Molecular Weight352.43 g/mol
Exact Mass352.12
IUPAC Name1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc(C(C)NC(=S)Nc2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C18H19F3N2S/c1-11-7-8-16(12(2)9-11)13(3)22-17(24)23-15-6-4-5-14(10-15)18(19,20)21/h4-10,13H,1-3H3,(H2,22,23,24)
InChIKeyHDADOCGXLHWHIM-UHFFFAOYSA-N
XLogP5.37
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-[(1R)-1-(2,4-dimethylphenyl)ethyl]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 7201553
1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea
CID 19675224
1-(3-acetylphenyl)-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 19675250
1-[1-(2,4-dimethylphenyl)ethyl]-3-pyridin-4-ylthiourea
CID 133215413
1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
CID 100647850
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2210844
1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19687237
N-[3-(trifluoromethyl)phenyl]-N'-[1-(2,4,5-trimethylphenyl)ethyl]oxamide
CID 43906797
1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489486
1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100653824
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
CID 100647673

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 17298996) is 1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea is Cc1ccc(C(C)NC(=S)Nc2cccc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of 1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is HDADOCGXLHWHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2S/c1-11-7-8-16(12(2)9-11)13(3)22-17(24)23-15-6-4-5-14(10-15)18(19,20)21/h4-10,13H,1-3H3,(H2,22,23,24).
What are the key properties of 1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 352.43 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17298996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).