1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea

C37H44N2O4S — CID 5065489

About 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea

1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 5065489) has the molecular formula C37H44N2O4S and a molecular weight of 612.84 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea
• PubChem CID: 5065489
• Molecular Formula: C37H44N2O4S
• Molecular Weight: 612.84 g/mol
• Exact Mass: 612.30
• IUPAC Name: 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea
• SMILES: CC1C(CSc2ccccc2)OC(c2ccc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C37H44N2O4S/c1-24-33(23-44-32-5-3-2-4-6-32)42-35(43-34(24)30-11-9-26(22-40)10-12-30)31-13-7-25(8-14-31)21-38-36(41)39-37-18-27-15-28(19-37)17-29(16-27)20-37/h2-14,24,27-29,33-35,40H,15-23H2,1H3,(H2,38,39,41)
• InChIKey: FTWSZJOQNSLREV-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 79.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.84
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea?

The IUPAC name of 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 5065489) is 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea.

What is the SMILES notation for 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea?

The canonical SMILES for 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea is CC1C(CSc2ccccc2)OC(c2ccc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea?

The InChIKey is FTWSZJOQNSLREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O4S/c1-24-33(23-44-32-5-3-2-4-6-32)42-35(43-34(24)30-11-9-26(22-40)10-12-30)31-13-7-25(8-14-31)21-38-36(41)39-37-18-27-15-28(19-37)17-29(16-27)20-37/h2-14,24,27-29,33-35,40H,15-23H2,1H3,(H2,38,39,41).

What are the key properties of 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea?

1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 612.84 g/mol, XLogP of 7.53, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 5065489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).