1-[(5-bromothiophen-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea

C14H14BrFN2OS — CID 27535045

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea
SMILESCN(Cc1ccc(Br)s1)C(=O)NCc1ccccc1F
InChIInChI=1S/C14H14BrFN2OS/c1-18(9-11-6-7-13(15)20-11)14(19)17-8-10-4-2-3-5-12(10)16/h2-7H,8-9H2,1H3,(H,17,19)
InChIKeyQTTUKGWWQIYQOW-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.99
Rot. Bonds4

About 1-[(5-bromothiophen-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea

1-[(5-bromothiophen-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea (PubChem CID 27535045) has the molecular formula C14H14BrFN2OS and a molecular weight of 357.25 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea
PubChem CID27535045
Molecular FormulaC14H14BrFN2OS
Molecular Weight357.25 g/mol
Exact Mass356.00
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea
SMILESCN(Cc1ccc(Br)s1)C(=O)NCc1ccccc1F
InChIInChI=1S/C14H14BrFN2OS/c1-18(9-11-6-7-13(15)20-11)14(19)17-8-10-4-2-3-5-12(10)16/h2-7H,8-9H2,1H3,(H,17,19)
InChIKeyQTTUKGWWQIYQOW-UHFFFAOYSA-N
XLogP3.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea (CID 27535045) is 1-[(5-bromothiophen-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea is CN(Cc1ccc(Br)s1)C(=O)NCc1ccccc1F.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea?
The InChIKey is QTTUKGWWQIYQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2OS/c1-18(9-11-6-7-13(15)20-11)14(19)17-8-10-4-2-3-5-12(10)16/h2-7H,8-9H2,1H3,(H,17,19).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea?
1-[(5-bromothiophen-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea has a molecular weight of 357.25 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 27535045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).