1-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(methylsulfanylmethyl)phenyl]urea

C17H24N2O2S — CID 97226929

IUPAC1-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(methylsulfanylmethyl)phenyl]urea
SMILESCSCc1cccc(NC(=O)N[C@@H]2CCC[C@@H]3OCC[C@@H]32)c1
InChIInChI=1S/C17H24N2O2S/c1-22-11-12-4-2-5-13(10-12)18-17(20)19-15-6-3-7-16-14(15)8-9-21-16/h2,4-5,10,14-16H,3,6-9,11H2,1H3,(H2,18,19,20)/t14-,15-,16+/m1/s1
InChIKeyDXVXMRUAOZPYQG-OAGGEKHMSA-N
MW320.46 g/mol
LogP3.63
Rot. Bonds4

About 1-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(methylsulfanylmethyl)phenyl]urea

1-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(methylsulfanylmethyl)phenyl]urea (PubChem CID 97226929) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(methylsulfanylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(methylsulfanylmethyl)phenyl]urea
PubChem CID97226929
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name1-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(methylsulfanylmethyl)phenyl]urea
SMILESCSCc1cccc(NC(=O)N[C@@H]2CCC[C@@H]3OCC[C@@H]32)c1
InChIInChI=1S/C17H24N2O2S/c1-22-11-12-4-2-5-13(10-12)18-17(20)19-15-6-3-7-16-14(15)8-9-21-16/h2,4-5,10,14-16H,3,6-9,11H2,1H3,(H2,18,19,20)/t14-,15-,16+/m1/s1
InChIKeyDXVXMRUAOZPYQG-OAGGEKHMSA-N
XLogP3.63
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(methylsulfanylmethyl)phenyl]urea with MolForge

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Related Compounds

1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[3-(methylsulfanylmethyl)phenyl]urea
CID 86769611
1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[(4-methylsulfanylphenyl)methyl]urea
CID 97226923
1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]urea
CID 71969487
1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[[4-(propylamino)phenyl]methyl]urea
CID 129429567
2-[[3-(methoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylic acid
CID 64815752
4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122006783
1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[1-(2-fluorophenyl)pyrazol-4-yl]urea
CID 86770951
1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 71917862
1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea
CID 97225989
1-[3-(ethylsulfanylmethyl)phenyl]-3-(4-hydroxycyclohexyl)urea
CID 111475151
1-[3-(aminomethyl)phenyl]-3-(2-ethylcyclohexyl)urea
CID 61468180
1-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(3-methylsulfanylphenyl)urea
CID 91774150

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(methylsulfanylmethyl)phenyl]urea?
The IUPAC name of 1-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(methylsulfanylmethyl)phenyl]urea (CID 97226929) is 1-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(methylsulfanylmethyl)phenyl]urea.
What is the SMILES notation for 1-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(methylsulfanylmethyl)phenyl]urea?
The canonical SMILES for 1-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(methylsulfanylmethyl)phenyl]urea is CSCc1cccc(NC(=O)N[C@@H]2CCC[C@@H]3OCC[C@@H]32)c1.
What is the InChIKey of 1-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(methylsulfanylmethyl)phenyl]urea?
The InChIKey is DXVXMRUAOZPYQG-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-22-11-12-4-2-5-13(10-12)18-17(20)19-15-6-3-7-16-14(15)8-9-21-16/h2,4-5,10,14-16H,3,6-9,11H2,1H3,(H2,18,19,20)/t14-,15-,16+/m1/s1.
What are the key properties of 1-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(methylsulfanylmethyl)phenyl]urea?
1-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(methylsulfanylmethyl)phenyl]urea has a molecular weight of 320.46 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(methylsulfanylmethyl)phenyl]urea is sourced from PubChem (CID 97226929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).