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

C17H24N2O2S — CID 97226923

IUPAC1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[(4-methylsulfanylphenyl)methyl]urea
SMILESCSc1ccc(CNC(=O)N[C@@H]2CCC[C@H]3OCC[C@H]23)cc1
InChIInChI=1S/C17H24N2O2S/c1-22-13-7-5-12(6-8-13)11-18-17(20)19-15-3-2-4-16-14(15)9-10-21-16/h5-8,14-16H,2-4,9-11H2,1H3,(H2,18,19,20)/t14-,15-,16-/m1/s1
InChIKeyVBMSIUWXECMJKK-BZUAXINKSA-N
MW320.46 g/mol
LogP3.17
Rot. Bonds4

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

1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[(4-methylsulfanylphenyl)methyl]urea (PubChem CID 97226923) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[(4-methylsulfanylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[(4-methylsulfanylphenyl)methyl]urea
PubChem CID97226923
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[(4-methylsulfanylphenyl)methyl]urea
SMILESCSc1ccc(CNC(=O)N[C@@H]2CCC[C@H]3OCC[C@H]23)cc1
InChIInChI=1S/C17H24N2O2S/c1-22-13-7-5-12(6-8-13)11-18-17(20)19-15-3-2-4-16-14(15)9-10-21-16/h5-8,14-16H,2-4,9-11H2,1H3,(H2,18,19,20)/t14-,15-,16-/m1/s1
InChIKeyVBMSIUWXECMJKK-BZUAXINKSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

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
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-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea
CID 97225989
1-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(methylsulfanylmethyl)phenyl]urea
CID 97226929
1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[3-(methylsulfanylmethyl)phenyl]urea
CID 86769611
1-[(4-methylsulfanylphenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 60580789
1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 100894390
2-[(4-methylphenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64817088
4-[[[6-oxo-2-(oxolan-2-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid
CID 122014707
1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(cyclopropylmethoxy)propyl]urea
CID 97068596
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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[(4-methylsulfanylphenyl)methyl]urea?
The IUPAC name of 1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[(4-methylsulfanylphenyl)methyl]urea (CID 97226923) is 1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[(4-methylsulfanylphenyl)methyl]urea.
What is the SMILES notation for 1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[(4-methylsulfanylphenyl)methyl]urea?
The canonical SMILES for 1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[(4-methylsulfanylphenyl)methyl]urea is CSc1ccc(CNC(=O)N[C@@H]2CCC[C@H]3OCC[C@H]23)cc1.
What is the InChIKey of 1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[(4-methylsulfanylphenyl)methyl]urea?
The InChIKey is VBMSIUWXECMJKK-BZUAXINKSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-22-13-7-5-12(6-8-13)11-18-17(20)19-15-3-2-4-16-14(15)9-10-21-16/h5-8,14-16H,2-4,9-11H2,1H3,(H2,18,19,20)/t14-,15-,16-/m1/s1.
What are the key properties of 1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[(4-methylsulfanylphenyl)methyl]urea?
1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[(4-methylsulfanylphenyl)methyl]urea has a molecular weight of 320.46 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[(4-methylsulfanylphenyl)methyl]urea is sourced from PubChem (CID 97226923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).