1-(2-bromothiophen-3-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea

C13H10BrF3N2O2S — CID 138720410

IUPAC1-(2-bromothiophen-3-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccsc1Br
InChIInChI=1S/C13H10BrF3N2O2S/c1-21-10-3-2-7(13(15,16)17)6-9(10)19-12(20)18-8-4-5-22-11(8)14/h2-6H,1H3,(H2,18,19,20)
InChIKeyGFXKNGDMLUTWJE-UHFFFAOYSA-N
MW395.20 g/mol
LogP5.18
Rot. Bonds3

About 1-(2-bromothiophen-3-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea

1-(2-bromothiophen-3-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea (PubChem CID 138720410) has the molecular formula C13H10BrF3N2O2S and a molecular weight of 395.20 g/mol. Its IUPAC name is 1-(2-bromothiophen-3-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-bromothiophen-3-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
PubChem CID138720410
Molecular FormulaC13H10BrF3N2O2S
Molecular Weight395.20 g/mol
Exact Mass393.96
IUPAC Name1-(2-bromothiophen-3-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccsc1Br
InChIInChI=1S/C13H10BrF3N2O2S/c1-21-10-3-2-7(13(15,16)17)6-9(10)19-12(20)18-8-4-5-22-11(8)14/h2-6H,1H3,(H2,18,19,20)
InChIKeyGFXKNGDMLUTWJE-UHFFFAOYSA-N
XLogP5.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.20
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 86609606
1-(3,5-dichlorophenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 54332053
1-(2-fluoro-6-iodophenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 171063040
[2-methoxy-5-(trifluoromethyl)phenyl]thiourea
CID 75176632
2-methoxy-N-methyl-5-(trifluoromethyl)aniline
CID 21307264
3-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
CID 20604816
3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoic acid
CID 69081740
N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137147363
3,3,3-triiodopropyl N-[2-methoxy-5-(trifluoromethyl)phenyl]carbamate
CID 71169167
1-[2-(3,4-diaminophenyl)ethyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;ethane
CID 143095559
3-[2,5-bis(trifluoromethyl)anilino]-4-methoxybenzoic acid
CID 155291425
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-propan-2-ylurea
CID 60586531

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromothiophen-3-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-bromothiophen-3-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea (CID 138720410) is 1-(2-bromothiophen-3-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-bromothiophen-3-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-bromothiophen-3-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea is COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccsc1Br.
What is the InChIKey of 1-(2-bromothiophen-3-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The InChIKey is GFXKNGDMLUTWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2O2S/c1-21-10-3-2-7(13(15,16)17)6-9(10)19-12(20)18-8-4-5-22-11(8)14/h2-6H,1H3,(H2,18,19,20).
What are the key properties of 1-(2-bromothiophen-3-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
1-(2-bromothiophen-3-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea has a molecular weight of 395.20 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromothiophen-3-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 138720410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).