3-(2-bromo-4-fluorophenyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea

C14H14BrFN2OS — CID 55747939

IUPAC3-(2-bromo-4-fluorophenyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CN(C)C(=O)Nc1ccc(F)cc1Br
InChIInChI=1S/C14H14BrFN2OS/c1-9-5-6-20-13(9)8-18(2)14(19)17-12-4-3-10(16)7-11(12)15/h3-7H,8H2,1-2H3,(H,17,19)
InChIKeyYDJQPHMYXUOIRG-UHFFFAOYSA-N
MW357.25 g/mol
LogP4.62
Rot. Bonds3

About 3-(2-bromo-4-fluorophenyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea

3-(2-bromo-4-fluorophenyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea (PubChem CID 55747939) has the molecular formula C14H14BrFN2OS and a molecular weight of 357.25 g/mol. Its IUPAC name is 3-(2-bromo-4-fluorophenyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name3-(2-bromo-4-fluorophenyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
PubChem CID55747939
Molecular FormulaC14H14BrFN2OS
Molecular Weight357.25 g/mol
Exact Mass356.00
IUPAC Name3-(2-bromo-4-fluorophenyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CN(C)C(=O)Nc1ccc(F)cc1Br
InChIInChI=1S/C14H14BrFN2OS/c1-9-5-6-20-13(9)8-18(2)14(19)17-12-4-3-10(16)7-11(12)15/h3-7H,8H2,1-2H3,(H,17,19)
InChIKeyYDJQPHMYXUOIRG-UHFFFAOYSA-N
XLogP4.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007174
1,3-dimethyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 115169307
1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
CID 47492346
1-[(5-bromofuran-2-yl)methyl]-3-(4-fluoro-2-methylphenyl)-1-methylurea
CID 47198462
3-(1,3-benzodioxol-5-yl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 51301850
3-cyclopropyl-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 47127701
2-[(2-bromophenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4057137
N-(2-bromo-4-fluorophenyl)-3-chlorothiophene-2-carboxamide
CID 80645283
2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031140
4-bromo-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 60651279
N-(2-bromo-4-fluorophenyl)propanamide
CID 28938564
1-(2-chloro-4-fluorophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 47032127

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluorophenyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 3-(2-bromo-4-fluorophenyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea (CID 55747939) is 3-(2-bromo-4-fluorophenyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 3-(2-bromo-4-fluorophenyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 3-(2-bromo-4-fluorophenyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea is Cc1ccsc1CN(C)C(=O)Nc1ccc(F)cc1Br.
What is the InChIKey of 3-(2-bromo-4-fluorophenyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea?
The InChIKey is YDJQPHMYXUOIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2OS/c1-9-5-6-20-13(9)8-18(2)14(19)17-12-4-3-10(16)7-11(12)15/h3-7H,8H2,1-2H3,(H,17,19).
What are the key properties of 3-(2-bromo-4-fluorophenyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea?
3-(2-bromo-4-fluorophenyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea has a molecular weight of 357.25 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluorophenyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 55747939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).