1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea

C20H24N2O3S — CID 97438150

IUPAC1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea
SMILESO=C(Nc1ccc(SCc2ccco2)cc1)N[C@@H]1COC2(CCCC2)C1
InChIInChI=1S/C20H24N2O3S/c23-19(22-16-12-20(25-13-16)9-1-2-10-20)21-15-5-7-18(8-6-15)26-14-17-4-3-11-24-17/h3-8,11,16H,1-2,9-10,12-14H2,(H2,21,22,23)/t16-/m0/s1
InChIKeyGPCNIIYXWAWPGX-INIZCTEOSA-N
MW372.49 g/mol
LogP4.80
Rot. Bonds5

About 1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea

1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea (PubChem CID 97438150) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea.

Molecular Properties

Compound Name1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea
PubChem CID97438150
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea
SMILESO=C(Nc1ccc(SCc2ccco2)cc1)N[C@@H]1COC2(CCCC2)C1
InChIInChI=1S/C20H24N2O3S/c23-19(22-16-12-20(25-13-16)9-1-2-10-20)21-15-5-7-18(8-6-15)26-14-17-4-3-11-24-17/h3-8,11,16H,1-2,9-10,12-14H2,(H2,21,22,23)/t16-/m0/s1
InChIKeyGPCNIIYXWAWPGX-INIZCTEOSA-N
XLogP4.80
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 72866297
ethyl 4-(1-oxaspiro[4.4]nonan-3-ylcarbamoylamino)benzoate
CID 72940176
1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea
CID 97437963
1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-1-oxaspiro[4.4]nonan-3-yl]urea
CID 97437962
1-[(1S,5R)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylsulfanylphenyl)urea
CID 1460946
1-(1,3-benzodioxol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea
CID 125161745
N-[4-(furan-2-ylmethylsulfanyl)phenyl]-2-[(3R)-morpholin-3-yl]acetamide
CID 95712846
N-[4-(furan-2-ylmethylsulfanyl)phenyl]-2-morpholin-3-ylacetamide
CID 56889679
1-[(3R)-1-oxaspiro[4.5]decan-3-yl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea
CID 125163661
1-[2-(2-ethoxyethoxy)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea
CID 97434869
1-[(3R)-1-oxaspiro[4.4]nonan-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea
CID 97437562
1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea
CID 97437563

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea?
The IUPAC name of 1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea (CID 97438150) is 1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea.
What is the SMILES notation for 1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea?
The canonical SMILES for 1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea is O=C(Nc1ccc(SCc2ccco2)cc1)N[C@@H]1COC2(CCCC2)C1.
What is the InChIKey of 1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea?
The InChIKey is GPCNIIYXWAWPGX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N2O3S/c23-19(22-16-12-20(25-13-16)9-1-2-10-20)21-15-5-7-18(8-6-15)26-14-17-4-3-11-24-17/h3-8,11,16H,1-2,9-10,12-14H2,(H2,21,22,23)/t16-/m0/s1.
What are the key properties of 1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea?
1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea has a molecular weight of 372.49 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea is sourced from PubChem (CID 97438150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).