1-[1-(2,5-dimethylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea

C18H19F3N2S — CID 17298995

IUPAC1-[1-(2,5-dimethylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc(C)c(C(C)NC(=S)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C18H19F3N2S/c1-11-8-9-12(2)14(10-11)13(3)22-17(24)23-16-7-5-4-6-15(16)18(19,20)21/h4-10,13H,1-3H3,(H2,22,23,24)
InChIKeyXVBSUYBSFZGKCQ-UHFFFAOYSA-N
MW352.43 g/mol
LogP5.37
Rot. Bonds3

About 1-[1-(2,5-dimethylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[1-(2,5-dimethylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 17298995) has the molecular formula C18H19F3N2S and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-[1-(2,5-dimethylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[1-(2,5-dimethylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID17298995
Molecular FormulaC18H19F3N2S
Molecular Weight352.43 g/mol
Exact Mass352.12
IUPAC Name1-[1-(2,5-dimethylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc(C)c(C(C)NC(=S)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C18H19F3N2S/c1-11-8-9-12(2)14(10-11)13(3)22-17(24)23-16-7-5-4-6-15(16)18(19,20)21/h4-10,13H,1-3H3,(H2,22,23,24)
InChIKeyXVBSUYBSFZGKCQ-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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670154
1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670401
1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19675841
1-[1-(2,5-dimethylphenyl)ethyl]-3-[(4-methylphenyl)methyl]thiourea
CID 19675189
1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19652324
1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19651956
1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19650949
1-[1-(2,5-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133154446
1-(2,4-dimethoxyphenyl)-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 2207743
1-[1-(2,4-dimethylphenyl)ethyl]-3-(2-methoxyphenyl)thiourea
CID 19675228
1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 27516908
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670113

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[1-(2,5-dimethylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 17298995) is 1-[1-(2,5-dimethylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[1-(2,5-dimethylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[1-(2,5-dimethylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea is Cc1ccc(C)c(C(C)NC(=S)Nc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 1-[1-(2,5-dimethylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is XVBSUYBSFZGKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2S/c1-11-8-9-12(2)14(10-11)13(3)22-17(24)23-16-7-5-4-6-15(16)18(19,20)21/h4-10,13H,1-3H3,(H2,22,23,24).
What are the key properties of 1-[1-(2,5-dimethylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[1-(2,5-dimethylphenyl)ethyl]-3-[2-(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-(2,5-dimethylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17298995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).