1-[(4-bromothiophen-2-yl)methyl]-3-(2-fluorophenyl)-1-methylurea

C13H12BrFN2OS — CID 47278857

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-(2-fluorophenyl)-1-methylurea
SMILESCN(Cc1cc(Br)cs1)C(=O)Nc1ccccc1F
InChIInChI=1S/C13H12BrFN2OS/c1-17(7-10-6-9(14)8-19-10)13(18)16-12-5-3-2-4-11(12)15/h2-6,8H,7H2,1H3,(H,16,18)
InChIKeyIOROLOXDKOHGKC-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.31
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methyl]-3-(2-fluorophenyl)-1-methylurea

1-[(4-bromothiophen-2-yl)methyl]-3-(2-fluorophenyl)-1-methylurea (PubChem CID 47278857) has the molecular formula C13H12BrFN2OS and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-(2-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-(2-fluorophenyl)-1-methylurea
PubChem CID47278857
Molecular FormulaC13H12BrFN2OS
Molecular Weight343.22 g/mol
Exact Mass341.98
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-(2-fluorophenyl)-1-methylurea
SMILESCN(Cc1cc(Br)cs1)C(=O)Nc1ccccc1F
InChIInChI=1S/C13H12BrFN2OS/c1-17(7-10-6-9(14)8-19-10)13(18)16-12-5-3-2-4-11(12)15/h2-6,8H,7H2,1H3,(H,16,18)
InChIKeyIOROLOXDKOHGKC-UHFFFAOYSA-N
XLogP4.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-methylurea
CID 24664813
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
3-(2-fluorophenyl)-1-(2-hydroxypropyl)-1-methylurea
CID 62334084
1-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)-1-methylurea
CID 86856279
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylbenzamide
CID 47421884
1-[(4-bromothiophen-2-yl)methyl]-3-(furan-2-ylmethyl)-1-methylurea
CID 47236407
3-(2-fluorophenyl)-1-methyl-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea
CID 50749466
1-(3-amino-2,2-dimethylpropyl)-3-(2-fluorophenyl)-1-methylurea
CID 79652509
1-(2-amino-2-hydroxyiminoethyl)-3-(2-fluorophenyl)-1-methylurea
CID 76929064
3-(2-fluorophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109395391
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide
CID 107026057
1-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-(2-fluorophenyl)-1-methylurea
CID 75404048

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-(2-fluorophenyl)-1-methylurea?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-(2-fluorophenyl)-1-methylurea (CID 47278857) is 1-[(4-bromothiophen-2-yl)methyl]-3-(2-fluorophenyl)-1-methylurea.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-(2-fluorophenyl)-1-methylurea?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-(2-fluorophenyl)-1-methylurea is CN(Cc1cc(Br)cs1)C(=O)Nc1ccccc1F.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-(2-fluorophenyl)-1-methylurea?
The InChIKey is IOROLOXDKOHGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2OS/c1-17(7-10-6-9(14)8-19-10)13(18)16-12-5-3-2-4-11(12)15/h2-6,8H,7H2,1H3,(H,16,18).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-(2-fluorophenyl)-1-methylurea?
1-[(4-bromothiophen-2-yl)methyl]-3-(2-fluorophenyl)-1-methylurea has a molecular weight of 343.22 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3-(2-fluorophenyl)-1-methylurea is sourced from PubChem (CID 47278857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).