3-(3,4-dichlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]urea

C18H14Cl2F3N3OS — CID 604332

IUPAC3-(3,4-dichlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]urea
SMILESCC1CN=C(N(C(=O)Nc2ccc(Cl)c(Cl)c2)c2cccc(C(F)(F)F)c2)S1
InChIInChI=1S/C18H14Cl2F3N3OS/c1-10-9-24-17(28-10)26(13-4-2-3-11(7-13)18(21,22)23)16(27)25-12-5-6-14(19)15(20)8-12/h2-8,10H,9H2,1H3,(H,25,27)
InChIKeyIMXMXLISOJEASL-UHFFFAOYSA-N
MW448.30 g/mol
LogP6.54
Rot. Bonds2

About 3-(3,4-dichlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]urea

3-(3,4-dichlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]urea (PubChem CID 604332) has the molecular formula C18H14Cl2F3N3OS and a molecular weight of 448.30 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]urea
PubChem CID604332
Molecular FormulaC18H14Cl2F3N3OS
Molecular Weight448.30 g/mol
Exact Mass447.02
IUPAC Name3-(3,4-dichlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]urea
SMILESCC1CN=C(N(C(=O)Nc2ccc(Cl)c(Cl)c2)c2cccc(C(F)(F)F)c2)S1
InChIInChI=1S/C18H14Cl2F3N3OS/c1-10-9-24-17(28-10)26(13-4-2-3-11(7-13)18(21,22)23)16(27)25-12-5-6-14(19)15(20)8-12/h2-8,10H,9H2,1H3,(H,25,27)
InChIKeyIMXMXLISOJEASL-UHFFFAOYSA-N
XLogP6.54
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.30
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-Dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 265995
(2E)-2-(benzylimino)-N-(4-chlorophenyl)-1,3-thiazolidine-3-carboxamide
CID 917438
1-(4-Butylphenyl)-3-(4-chlorophenyl)-1-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)urea
CID 4048789
3-(3,4-dichlorophenyl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-phenylurea
CID 2817613
3-(4-Chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-(2-phenylethyl)urea
CID 2729366
N-(3,4-Dichlorophenyl)-2-((4-fluorophenyl)imino)-5-methylthiazolidine-3-carboxamide
CID 138319699
3-(3,4-Dichlorophenyl)-1-methyl-1-(5-methyl-2-thiazolin-2-yl)urea
CID 383612
3-(3,4-Dichlorophenyl)-1-(5-methyl-2-thiazolin-2-yl)-1-phenylurea
CID 383613
3-(3,4-Dichlorophenyl)-1-(5-methyl-2-thiazolin-2-yl)-1-(m-tolyl)urea
CID 383614
1-(5-Methyl-4,5-dihydro-1,3-thiazol-2-yl)-3-phenyl-1-[3-(trifluoromethyl)phenyl]urea
CID 2729144
1-(3-chloro-4-fluorophenyl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-(4-methylphenyl)urea
CID 2802438
1-(3-Chloro-4-fluorophenyl)-3-(3-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea
CID 2817945

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]urea (CID 604332) is 3-(3,4-dichlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]urea is CC1CN=C(N(C(=O)Nc2ccc(Cl)c(Cl)c2)c2cccc(C(F)(F)F)c2)S1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is IMXMXLISOJEASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N3OS/c1-10-9-24-17(28-10)26(13-4-2-3-11(7-13)18(21,22)23)16(27)25-12-5-6-14(19)15(20)8-12/h2-8,10H,9H2,1H3,(H,25,27).
What are the key properties of 3-(3,4-dichlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]urea?
3-(3,4-dichlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 448.30 g/mol, XLogP of 6.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 604332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).