1-benzyl-3-[(5-bromofuran-2-yl)methyl]urea

C13H13BrN2O2 — CID 131219763

IUPAC1-benzyl-3-[(5-bromofuran-2-yl)methyl]urea
SMILESO=C(NCc1ccccc1)NCc1ccc(Br)o1
InChIInChI=1S/C13H13BrN2O2/c14-12-7-6-11(18-12)9-16-13(17)15-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,15,16,17)
InChIKeyKOVRQHIUKBCJBS-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.04
Rot. Bonds4

About 1-benzyl-3-[(5-bromofuran-2-yl)methyl]urea

1-benzyl-3-[(5-bromofuran-2-yl)methyl]urea (PubChem CID 131219763) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 1-benzyl-3-[(5-bromofuran-2-yl)methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(5-bromofuran-2-yl)methyl]urea
PubChem CID131219763
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name1-benzyl-3-[(5-bromofuran-2-yl)methyl]urea
SMILESO=C(NCc1ccccc1)NCc1ccc(Br)o1
InChIInChI=1S/C13H13BrN2O2/c14-12-7-6-11(18-12)9-16-13(17)15-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,15,16,17)
InChIKeyKOVRQHIUKBCJBS-UHFFFAOYSA-N
XLogP3.04
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-2-[(5-bromofuran-2-yl)methylamino]acetamide
CID 54881657
2-[(5-bromofuran-2-yl)methylamino]-2-oxoacetic acid
CID 131209047
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride
CID 155817741
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)urea
CID 108899432
1-benzyl-3-methylurea;ethane
CID 90763782
(benzylcarbamoylamino)methanesulfonic acid
CID 14889772
1-benzyl-3-(3-hydroxypropyl)urea
CID 11298735
1-benzyl-3-[2-(3-bromophenyl)ethyl]urea
CID 108871346
1-benzyl-3-[(4-methyloxan-4-yl)methyl]urea
CID 103742697
1-(azetidin-3-ylmethyl)-3-benzylurea
CID 117235420
N-(benzylcarbamoyl)carbamoyl chloride
CID 10443184

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(5-bromofuran-2-yl)methyl]urea?
The IUPAC name of 1-benzyl-3-[(5-bromofuran-2-yl)methyl]urea (CID 131219763) is 1-benzyl-3-[(5-bromofuran-2-yl)methyl]urea.
What is the SMILES notation for 1-benzyl-3-[(5-bromofuran-2-yl)methyl]urea?
The canonical SMILES for 1-benzyl-3-[(5-bromofuran-2-yl)methyl]urea is O=C(NCc1ccccc1)NCc1ccc(Br)o1.
What is the InChIKey of 1-benzyl-3-[(5-bromofuran-2-yl)methyl]urea?
The InChIKey is KOVRQHIUKBCJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-12-7-6-11(18-12)9-16-13(17)15-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,15,16,17).
What are the key properties of 1-benzyl-3-[(5-bromofuran-2-yl)methyl]urea?
1-benzyl-3-[(5-bromofuran-2-yl)methyl]urea has a molecular weight of 309.16 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(5-bromofuran-2-yl)methyl]urea is sourced from PubChem (CID 131219763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).