N-[2-[(4-bromophenyl)carbamothioylamino]ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide

C28H32BrN7O4S — CID 14485006

About N-[2-[(4-bromophenyl)carbamothioylamino]ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide

N-[2-[(4-bromophenyl)carbamothioylamino]ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide (PubChem CID 14485006) has the molecular formula C28H32BrN7O4S and a molecular weight of 642.58 g/mol. Its IUPAC name is N-[2-[(4-bromophenyl)carbamothioylamino]ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[2-[(4-bromophenyl)carbamothioylamino]ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
• PubChem CID: 14485006
• Molecular Formula: C28H32BrN7O4S
• Molecular Weight: 642.58 g/mol
• Exact Mass: 641.14
• IUPAC Name: N-[2-[(4-bromophenyl)carbamothioylamino]ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
• SMILES: CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=S)Nc4ccc(Br)cc4)cc3)nc2n(CCC)c1=O
• InChI: InChI=1S/C28H32BrN7O4S/c1-3-15-35-25-23(26(38)36(16-4-2)28(35)39)33-24(34-25)18-5-11-21(12-6-18)40-17-22(37)30-13-14-31-27(41)32-20-9-7-19(29)8-10-20/h5-12H,3-4,13-17H2,1-2H3,(H,30,37)(H,33,34)(H2,31,32,41)
• InChIKey: YTCORRDZXGSXAP-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 135.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.58
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 N-[2-[(4-bromophenyl)carbamothioylamino]ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide?

The IUPAC name of N-[2-[(4-bromophenyl)carbamothioylamino]ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide (CID 14485006) is N-[2-[(4-bromophenyl)carbamothioylamino]ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide.

What is the SMILES notation for N-[2-[(4-bromophenyl)carbamothioylamino]ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide?

The canonical SMILES for N-[2-[(4-bromophenyl)carbamothioylamino]ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=S)Nc4ccc(Br)cc4)cc3)nc2n(CCC)c1=O.

What is the InChIKey of N-[2-[(4-bromophenyl)carbamothioylamino]ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide?

The InChIKey is YTCORRDZXGSXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN7O4S/c1-3-15-35-25-23(26(38)36(16-4-2)28(35)39)33-24(34-25)18-5-11-21(12-6-18)40-17-22(37)30-13-14-31-27(41)32-20-9-7-19(29)8-10-20/h5-12H,3-4,13-17H2,1-2H3,(H,30,37)(H,33,34)(H2,31,32,41).

What are the key properties of N-[2-[(4-bromophenyl)carbamothioylamino]ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide?

N-[2-[(4-bromophenyl)carbamothioylamino]ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide has a molecular weight of 642.58 g/mol, XLogP of 3.62, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-bromophenyl)carbamothioylamino]ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide is sourced from PubChem (CID 14485006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).