1-[(2-bromothiophen-3-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

C12H15BrN2O2S — CID 124843904

IUPAC1-[(2-bromothiophen-3-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESO=C(NCc1ccsc1Br)N[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C12H15BrN2O2S/c13-11-7(3-4-18-11)6-14-12(16)15-9-5-8-1-2-10(9)17-8/h3-4,8-10H,1-2,5-6H2,(H2,14,15,16)/t8-,9-,10-/m1/s1
InChIKeyFJTQMHJVXICNES-OPRDCNLKSA-N
MW331.24 g/mol
LogP2.63
Rot. Bonds3

About 1-[(2-bromothiophen-3-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

1-[(2-bromothiophen-3-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (PubChem CID 124843904) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 1-[(2-bromothiophen-3-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.

Molecular Properties

Compound Name1-[(2-bromothiophen-3-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
PubChem CID124843904
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name1-[(2-bromothiophen-3-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESO=C(NCc1ccsc1Br)N[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C12H15BrN2O2S/c13-11-7(3-4-18-11)6-14-12(16)15-9-5-8-1-2-10(9)17-8/h3-4,8-10H,1-2,5-6H2,(H2,14,15,16)/t8-,9-,10-/m1/s1
InChIKeyFJTQMHJVXICNES-OPRDCNLKSA-N
XLogP2.63
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 103760232
5-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]furan-2-carboxylic acid
CID 80720484
4-[(2-bromothiophen-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122013522
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 98227718
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[4-(propylamino)phenyl]methyl]urea
CID 119039707
1-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 98849847
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[(1-propylcyclopropyl)methyl]urea
CID 71919296
1-[(1-hydroxycycloheptyl)methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 129378688
1-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 113311471
1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
CID 129378614
1-[[3-(cyclopentyloxymethyl)phenyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 98849858
1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylurea
CID 130767255

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromothiophen-3-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The IUPAC name of 1-[(2-bromothiophen-3-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (CID 124843904) is 1-[(2-bromothiophen-3-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.
What is the SMILES notation for 1-[(2-bromothiophen-3-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The canonical SMILES for 1-[(2-bromothiophen-3-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is O=C(NCc1ccsc1Br)N[C@@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of 1-[(2-bromothiophen-3-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The InChIKey is FJTQMHJVXICNES-OPRDCNLKSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c13-11-7(3-4-18-11)6-14-12(16)15-9-5-8-1-2-10(9)17-8/h3-4,8-10H,1-2,5-6H2,(H2,14,15,16)/t8-,9-,10-/m1/s1.
What are the key properties of 1-[(2-bromothiophen-3-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
1-[(2-bromothiophen-3-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea has a molecular weight of 331.24 g/mol, XLogP of 2.63, 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)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is sourced from PubChem (CID 124843904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).