1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;carbon monoxide;rhenium

C30H42N8O5ReS2 — CID 72836847

About 1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;carbon monoxide;rhenium

1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;carbon monoxide;rhenium (PubChem CID 72836847) has the molecular formula C30H42N8O5ReS2 and a molecular weight of 845.06 g/mol. Its IUPAC name is 1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;carbon monoxide;rhenium.

Molecular Properties

• Compound Name: 1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;carbon monoxide;rhenium
• PubChem CID: 72836847
• Molecular Formula: C30H42N8O5ReS2
• Molecular Weight: 845.06 g/mol
• Exact Mass: 845.23
• IUPAC Name: 1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;carbon monoxide;rhenium
• SMILES: Cn1ccnc1CN(CCCCCCCCCCNC(=S)Nc1ccc(SOON)cc1)Cc1nccn1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re]
• InChI: InChI=1S/C27H42N8O2S2.3CO.Re/c1-33-19-16-29-25(33)21-35(22-26-30-17-20-34(26)2)18-10-8-6-4-3-5-7-9-15-31-27(38)32-23-11-13-24(14-12-23)39-37-36-28;3*1-2;/h11-14,16-17,19-20H,3-10,15,18,21-22,28H2,1-2H3,(H2,31,32,38)
• InChIKey: LYBDZQXKKYSTNU-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 167.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	845.06
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;carbon monoxide;rhenium?

The IUPAC name of 1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;carbon monoxide;rhenium (CID 72836847) is 1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;carbon monoxide;rhenium.

What is the SMILES notation for 1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;carbon monoxide;rhenium?

The canonical SMILES for 1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;carbon monoxide;rhenium is Cn1ccnc1CN(CCCCCCCCCCNC(=S)Nc1ccc(SOON)cc1)Cc1nccn1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].

What is the InChIKey of 1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;carbon monoxide;rhenium?

The InChIKey is LYBDZQXKKYSTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N8O2S2.3CO.Re/c1-33-19-16-29-25(33)21-35(22-26-30-17-20-34(26)2)18-10-8-6-4-3-5-7-9-15-31-27(38)32-23-11-13-24(14-12-23)39-37-36-28;3*1-2;/h11-14,16-17,19-20H,3-10,15,18,21-22,28H2,1-2H3,(H2,31,32,38);;;;.

What are the key properties of 1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;carbon monoxide;rhenium?

1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;carbon monoxide;rhenium has a molecular weight of 845.06 g/mol, XLogP of 4.98, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-aminoperoxysulfanylphenyl)-3-[10-[bis[(1-methylimidazol-2-yl)methyl]amino]decyl]thiourea;carbon monoxide;rhenium is sourced from PubChem (CID 72836847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).