1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3S)-3-[(S)-methylsulfinyl]butyl]urea

C16H24N2O3S — CID 97242514

About 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3S)-3-[(S)-methylsulfinyl]butyl]urea

1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3S)-3-[(S)-methylsulfinyl]butyl]urea (PubChem CID 97242514) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3S)-3-[(S)-methylsulfinyl]butyl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3S)-3-[(S)-methylsulfinyl]butyl]urea
• PubChem CID: 97242514
• Molecular Formula: C16H24N2O3S
• Molecular Weight: 324.45 g/mol
• Exact Mass: 324.15
• IUPAC Name: 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3S)-3-[(S)-methylsulfinyl]butyl]urea
• SMILES: C[C@H](NC(=O)NCC[C@H](C)[S@](C)=O)[C@@H]1COc2ccccc21
• InChI: InChI=1S/C16H24N2O3S/c1-11(22(3)20)8-9-17-16(19)18-12(2)14-10-21-15-7-5-4-6-13(14)15/h4-7,11-12,14H,8-10H2,1-3H3,(H2,17,18,19)/t11-,12-,14-,22-/m0/s1
• InChIKey: CEWAMPUSJVUINK-SLHUMEIXSA-N
• XLogP: 2.01
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.45
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3S)-3-[(S)-methylsulfinyl]butyl]urea?

The IUPAC name of 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3S)-3-[(S)-methylsulfinyl]butyl]urea (CID 97242514) is 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3S)-3-[(S)-methylsulfinyl]butyl]urea.

What is the SMILES notation for 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3S)-3-[(S)-methylsulfinyl]butyl]urea?

The canonical SMILES for 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3S)-3-[(S)-methylsulfinyl]butyl]urea is C[C@H](NC(=O)NCC[C@H](C)[S@](C)=O)[C@@H]1COc2ccccc21.

What is the InChIKey of 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3S)-3-[(S)-methylsulfinyl]butyl]urea?

The InChIKey is CEWAMPUSJVUINK-SLHUMEIXSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-11(22(3)20)8-9-17-16(19)18-12(2)14-10-21-15-7-5-4-6-13(14)15/h4-7,11-12,14H,8-10H2,1-3H3,(H2,17,18,19)/t11-,12-,14-,22-/m0/s1.

What are the key properties of 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3S)-3-[(S)-methylsulfinyl]butyl]urea?

1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3S)-3-[(S)-methylsulfinyl]butyl]urea has a molecular weight of 324.45 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3S)-3-[(S)-methylsulfinyl]butyl]urea is sourced from PubChem (CID 97242514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).