1-[2-(2,4-dimethylphenyl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

C18H19F3N2OS — CID 3716909

IUPAC1-[2-(2,4-dimethylphenyl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESCc1ccc(CCNC(=O)Nc2ccc(SC(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C18H19F3N2OS/c1-12-3-4-14(13(2)11-12)9-10-22-17(24)23-15-5-7-16(8-6-15)25-18(19,20)21/h3-8,11H,9-10H2,1-2H3,(H2,22,23,24)
InChIKeyFHHRQIRMRKYBDX-UHFFFAOYSA-N
MW368.42 g/mol
LogP5.28
Rot. Bonds5

About 1-[2-(2,4-dimethylphenyl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

1-[2-(2,4-dimethylphenyl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 3716909) has the molecular formula C18H19F3N2OS and a molecular weight of 368.42 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenyl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenyl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID3716909
Molecular FormulaC18H19F3N2OS
Molecular Weight368.42 g/mol
Exact Mass368.12
IUPAC Name1-[2-(2,4-dimethylphenyl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESCc1ccc(CCNC(=O)Nc2ccc(SC(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C18H19F3N2OS/c1-12-3-4-14(13(2)11-12)9-10-22-17(24)23-15-5-7-16(8-6-15)25-18(19,20)21/h3-8,11H,9-10H2,1-2H3,(H2,22,23,24)
InChIKeyFHHRQIRMRKYBDX-UHFFFAOYSA-N
XLogP5.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.42
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-dimethylphenyl)-3-[2-(2,4-dimethylphenyl)ethyl]urea
CID 3766021
1-[2-(2,4-dimethylphenyl)ethyl]-3-(3-ethylphenyl)urea
CID 3831940
1-(2-tert-butylphenyl)-3-[2-(2,4-dimethylphenyl)ethyl]urea
CID 5094331
1-(2-tert-butyl-6-methylphenyl)-3-[2-(2,4-dimethylphenyl)ethyl]urea
CID 3672208
1-[2-(2,4-dimethylphenyl)ethyl]-3-(2-phenylethyl)urea
CID 3381220
4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3671524
[4-(trifluoromethylsulfanyl)phenyl]carbamic acid
CID 146357026
methyl N-[2-(2,4-dimethylphenyl)ethyl]carbamate
CID 110787753
1-[2-(2,4-dimethylphenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 48718367
[4-[2-(2-methylphenyl)ethylcarbamoylamino]phenyl] thiocyanate
CID 108899741
1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]urea
CID 60590409
N-[2-(2,4-dimethylphenyl)ethyl]-2-sulfanylacetamide
CID 115167356

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylphenyl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[2-(2,4-dimethylphenyl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 3716909) is 1-[2-(2,4-dimethylphenyl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[2-(2,4-dimethylphenyl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[2-(2,4-dimethylphenyl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is Cc1ccc(CCNC(=O)Nc2ccc(SC(F)(F)F)cc2)c(C)c1.
What is the InChIKey of 1-[2-(2,4-dimethylphenyl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is FHHRQIRMRKYBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2OS/c1-12-3-4-14(13(2)11-12)9-10-22-17(24)23-15-5-7-16(8-6-15)25-18(19,20)21/h3-8,11H,9-10H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(2,4-dimethylphenyl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
1-[2-(2,4-dimethylphenyl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 368.42 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenyl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 3716909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).