1-[2,6-bis(methylsulfanyl)phenyl]-3-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]urea

C25H31N3O3S2 — CID 67797421

About 1-[2,6-bis(methylsulfanyl)phenyl]-3-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]urea

1-[2,6-bis(methylsulfanyl)phenyl]-3-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]urea (PubChem CID 67797421) has the molecular formula C25H31N3O3S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is 1-[2,6-bis(methylsulfanyl)phenyl]-3-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[2,6-bis(methylsulfanyl)phenyl]-3-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]urea
• PubChem CID: 67797421
• Molecular Formula: C25H31N3O3S2
• Molecular Weight: 485.68 g/mol
• Exact Mass: 485.18
• IUPAC Name: 1-[2,6-bis(methylsulfanyl)phenyl]-3-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]urea
• SMILES: CSc1cccc(SC)c1NC(=O)NCC1(c2ccc(N3CC=CC3)cc2)OC(C)C(C)O1
• InChI: InChI=1S/C25H31N3O3S2/c1-17-18(2)31-25(30-17,19-10-12-20(13-11-19)28-14-5-6-15-28)16-26-24(29)27-23-21(32-3)8-7-9-22(23)33-4/h5-13,17-18H,14-16H2,1-4H3,(H2,26,27,29)
• InChIKey: RDLLTLFHOUHVQY-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.68
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(methylsulfanyl)phenyl]-3-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]urea?

The IUPAC name of 1-[2,6-bis(methylsulfanyl)phenyl]-3-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]urea (CID 67797421) is 1-[2,6-bis(methylsulfanyl)phenyl]-3-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]urea.

What is the SMILES notation for 1-[2,6-bis(methylsulfanyl)phenyl]-3-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]urea?

The canonical SMILES for 1-[2,6-bis(methylsulfanyl)phenyl]-3-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]urea is CSc1cccc(SC)c1NC(=O)NCC1(c2ccc(N3CC=CC3)cc2)OC(C)C(C)O1.

What is the InChIKey of 1-[2,6-bis(methylsulfanyl)phenyl]-3-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]urea?

The InChIKey is RDLLTLFHOUHVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S2/c1-17-18(2)31-25(30-17,19-10-12-20(13-11-19)28-14-5-6-15-28)16-26-24(29)27-23-21(32-3)8-7-9-22(23)33-4/h5-13,17-18H,14-16H2,1-4H3,(H2,26,27,29).

What are the key properties of 1-[2,6-bis(methylsulfanyl)phenyl]-3-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]urea?

1-[2,6-bis(methylsulfanyl)phenyl]-3-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]urea has a molecular weight of 485.68 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-bis(methylsulfanyl)phenyl]-3-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]urea is sourced from PubChem (CID 67797421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).