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

C19H21F3N2S — CID 3594293

IUPAC1-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,4,5-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)NCCc2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C19H21F3N2S/c1-12-9-14(3)17(10-13(12)2)24-18(25)23-8-7-15-5-4-6-16(11-15)19(20,21)22/h4-6,9-11H,7-8H2,1-3H3,(H2,23,24,25)
InChIKeyUTAYIDWDGHVYTR-UHFFFAOYSA-N
MW366.45 g/mol
LogP5.16
Rot. Bonds4

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

1-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,4,5-trimethylphenyl)thiourea (PubChem CID 3594293) has the molecular formula C19H21F3N2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,4,5-trimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,4,5-trimethylphenyl)thiourea
PubChem CID3594293
Molecular FormulaC19H21F3N2S
Molecular Weight366.45 g/mol
Exact Mass366.14
IUPAC Name1-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,4,5-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)NCCc2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C19H21F3N2S/c1-12-9-14(3)17(10-13(12)2)24-18(25)23-8-7-15-5-4-6-16(11-15)19(20,21)22/h4-6,9-11H,7-8H2,1-3H3,(H2,23,24,25)
InChIKeyUTAYIDWDGHVYTR-UHFFFAOYSA-N
XLogP5.16
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.45
LogP ≤ 55.16
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-bromo-3-methylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
CID 3803335
1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
CID 5092422
1-(3-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
CID 3596467
2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 141132168
N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 23512860
2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylamino]phenol
CID 106954168
1-(2-hydroxyethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 12622964
1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 3863786
1-(2,5-dimethylphenyl)-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea
CID 19405566
1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 35766929
1-(5-chloro-2-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 3841185
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,4,5-trimethylphenyl)thiourea?
The IUPAC name of 1-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,4,5-trimethylphenyl)thiourea (CID 3594293) is 1-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,4,5-trimethylphenyl)thiourea.
What is the SMILES notation for 1-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,4,5-trimethylphenyl)thiourea?
The canonical SMILES for 1-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,4,5-trimethylphenyl)thiourea is Cc1cc(C)c(NC(=S)NCCc2cccc(C(F)(F)F)c2)cc1C.
What is the InChIKey of 1-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,4,5-trimethylphenyl)thiourea?
The InChIKey is UTAYIDWDGHVYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2S/c1-12-9-14(3)17(10-13(12)2)24-18(25)23-8-7-15-5-4-6-16(11-15)19(20,21)22/h4-6,9-11H,7-8H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,4,5-trimethylphenyl)thiourea?
1-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,4,5-trimethylphenyl)thiourea has a molecular weight of 366.45 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,4,5-trimethylphenyl)thiourea is sourced from PubChem (CID 3594293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).