3-(2-bromoethyl)-1-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea

C20H14BrF3N4OS — CID 156518264

IUPAC3-(2-bromoethyl)-1-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea
SMILESN#Cc1cccc(-c2csc(N(C(=O)NCCBr)c3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C20H14BrF3N4OS/c21-7-8-26-18(29)28(16-6-2-5-15(10-16)20(22,23)24)19-27-17(12-30-19)14-4-1-3-13(9-14)11-25/h1-6,9-10,12H,7-8H2,(H,26,29)
InChIKeyOKWKDNVNPGTMNY-UHFFFAOYSA-N
MW495.32 g/mol
LogP5.94
Rot. Bonds5

About 3-(2-bromoethyl)-1-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea

3-(2-bromoethyl)-1-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea (PubChem CID 156518264) has the molecular formula C20H14BrF3N4OS and a molecular weight of 495.32 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea
PubChem CID156518264
Molecular FormulaC20H14BrF3N4OS
Molecular Weight495.32 g/mol
Exact Mass494.00
IUPAC Name3-(2-bromoethyl)-1-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea
SMILESN#Cc1cccc(-c2csc(N(C(=O)NCCBr)c3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C20H14BrF3N4OS/c21-7-8-26-18(29)28(16-6-2-5-15(10-16)20(22,23)24)19-27-17(12-30-19)14-4-1-3-13(9-14)11-25/h1-6,9-10,12H,7-8H2,(H,26,29)
InChIKeyOKWKDNVNPGTMNY-UHFFFAOYSA-N
XLogP5.94
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.32
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[methyl-[2-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]amino]ethyl]-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea
CID 156518345
(4-pyridin-4-yl-1,3-thiazol-2-yl)-[3-(trifluoromethyl)phenyl]carbamic acid
CID 154485820
1-[2-[methyl-[2-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]amino]ethyl]-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 156506658
2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]oxyethyl-trimethylazanium iodide
CID 162457284
5-(dimethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 157240234
3-(2-chloro-1,3-thiazol-4-yl)benzonitrile
CID 63990563
N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 160920630
3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile
CID 63992519
[4-(2-fluoro-5-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid
CID 166666644
3-(2-phenyl-1,3-thiazol-4-yl)benzonitrile
CID 55219786
3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile
CID 63990527
3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 156518211

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 3-(2-bromoethyl)-1-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea (CID 156518264) is 3-(2-bromoethyl)-1-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 3-(2-bromoethyl)-1-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 3-(2-bromoethyl)-1-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea is N#Cc1cccc(-c2csc(N(C(=O)NCCBr)c3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 3-(2-bromoethyl)-1-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is OKWKDNVNPGTMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF3N4OS/c21-7-8-26-18(29)28(16-6-2-5-15(10-16)20(22,23)24)19-27-17(12-30-19)14-4-1-3-13(9-14)11-25/h1-6,9-10,12H,7-8H2,(H,26,29).
What are the key properties of 3-(2-bromoethyl)-1-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea?
3-(2-bromoethyl)-1-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 495.32 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 156518264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).