1-(3-bromophenyl)sulfonyl-3-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]urea

C17H19BrN6O4S2 — CID 164804738

About 1-(3-bromophenyl)sulfonyl-3-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]urea

1-(3-bromophenyl)sulfonyl-3-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]urea (PubChem CID 164804738) has the molecular formula C17H19BrN6O4S2 and a molecular weight of 515.42 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfonyl-3-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)sulfonyl-3-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]urea
• PubChem CID: 164804738
• Molecular Formula: C17H19BrN6O4S2
• Molecular Weight: 515.42 g/mol
• Exact Mass: 514.01
• IUPAC Name: 1-(3-bromophenyl)sulfonyl-3-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]urea
• SMILES: Cn1c(=S)c2c(ncn2CCCNC(=O)NS(=O)(=O)c2cccc(Br)c2)n(C)c1=O
• InChI: InChI=1S/C17H19BrN6O4S2/c1-22-14-13(15(29)23(2)17(22)26)24(10-20-14)8-4-7-19-16(25)21-30(27,28)12-6-3-5-11(18)9-12/h3,5-6,9-10H,4,7-8H2,1-2H3,(H2,19,21,25)
• InChIKey: LPTSEJQNNVTLRU-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 120.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.42
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfonyl-3-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]urea?

The IUPAC name of 1-(3-bromophenyl)sulfonyl-3-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]urea (CID 164804738) is 1-(3-bromophenyl)sulfonyl-3-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]urea.

What is the SMILES notation for 1-(3-bromophenyl)sulfonyl-3-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]urea?

The canonical SMILES for 1-(3-bromophenyl)sulfonyl-3-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]urea is Cn1c(=S)c2c(ncn2CCCNC(=O)NS(=O)(=O)c2cccc(Br)c2)n(C)c1=O.

What is the InChIKey of 1-(3-bromophenyl)sulfonyl-3-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]urea?

The InChIKey is LPTSEJQNNVTLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN6O4S2/c1-22-14-13(15(29)23(2)17(22)26)24(10-20-14)8-4-7-19-16(25)21-30(27,28)12-6-3-5-11(18)9-12/h3,5-6,9-10H,4,7-8H2,1-2H3,(H2,19,21,25).

What are the key properties of 1-(3-bromophenyl)sulfonyl-3-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]urea?

1-(3-bromophenyl)sulfonyl-3-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]urea has a molecular weight of 515.42 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)sulfonyl-3-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]urea is sourced from PubChem (CID 164804738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).