1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea

C28H33N3O4S — CID 4573962

About 1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea

1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea (PubChem CID 4573962) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea
• PubChem CID: 4573962
• Molecular Formula: C28H33N3O4S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.22
• IUPAC Name: 1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea
• SMILES: CCNC(=O)NCc1ccc(C2OC(CSc3ccccc3N)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C28H33N3O4S/c1-2-30-28(33)31-16-19-7-13-22(14-8-19)27-34-23(18-36-26-6-4-3-5-24(26)29)15-25(35-27)21-11-9-20(17-32)10-12-21/h3-14,23,25,27,32H,2,15-18,29H2,1H3,(H2,30,31,33)
• InChIKey: NJDNUKVFOZSNDU-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 105.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea?

The IUPAC name of 1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea (CID 4573962) is 1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea.

What is the SMILES notation for 1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea?

The canonical SMILES for 1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea is CCNC(=O)NCc1ccc(C2OC(CSc3ccccc3N)CC(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea?

The InChIKey is NJDNUKVFOZSNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-2-30-28(33)31-16-19-7-13-22(14-8-19)27-34-23(18-36-26-6-4-3-5-24(26)29)15-25(35-27)21-11-9-20(17-32)10-12-21/h3-14,23,25,27,32H,2,15-18,29H2,1H3,(H2,30,31,33).

What are the key properties of 1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea?

1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea has a molecular weight of 507.66 g/mol, XLogP of 4.92, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea is sourced from PubChem (CID 4573962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).