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

C17H22N2O2S — CID 129378614

IUPAC1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
SMILESO=C(NCC1(Sc2ccccc2)CC1)N[C@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C17H22N2O2S/c20-16(19-14-10-12-6-7-15(14)21-12)18-11-17(8-9-17)22-13-4-2-1-3-5-13/h1-5,12,14-15H,6-11H2,(H2,18,19,20)/t12-,14+,15-/m1/s1
InChIKeyUQFCHHFNJKSFEJ-VHDGCEQUSA-N
MW318.44 g/mol
LogP2.93
Rot. Bonds5

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

1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea (PubChem CID 129378614) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea.

Molecular Properties

Compound Name1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
PubChem CID129378614
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
SMILESO=C(NCC1(Sc2ccccc2)CC1)N[C@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C17H22N2O2S/c20-16(19-14-10-12-6-7-15(14)21-12)18-11-17(8-9-17)22-13-4-2-1-3-5-13/h1-5,12,14-15H,6-11H2,(H2,18,19,20)/t12-,14+,15-/m1/s1
InChIKeyUQFCHHFNJKSFEJ-VHDGCEQUSA-N
XLogP2.93
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea with MolForge

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Related Compounds

1-benzyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 103760232
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-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 113311471
1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 90604890
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
5-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]furan-2-carboxylic acid
CID 80720484
1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 90604925
1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[(1'R,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methyl]urea
CID 124841179
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
CID 111618857
2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
CID 80719402
1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[1-(2-phenylethyl)imidazol-2-yl]methyl]urea
CID 98849989

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea?
The IUPAC name of 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea (CID 129378614) is 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea.
What is the SMILES notation for 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea?
The canonical SMILES for 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea is O=C(NCC1(Sc2ccccc2)CC1)N[C@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea?
The InChIKey is UQFCHHFNJKSFEJ-VHDGCEQUSA-N. The full InChI is InChI=1S/C17H22N2O2S/c20-16(19-14-10-12-6-7-15(14)21-12)18-11-17(8-9-17)22-13-4-2-1-3-5-13/h1-5,12,14-15H,6-11H2,(H2,18,19,20)/t12-,14+,15-/m1/s1.
What are the key properties of 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea?
1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea has a molecular weight of 318.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea is sourced from PubChem (CID 129378614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).