N'-diazenyl-5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[2-(ethylamino)ethoxy]benzenecarboximidamide

C30H32Cl2FN7OS — CID 136651752

About N'-diazenyl-5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[2-(ethylamino)ethoxy]benzenecarboximidamide

N'-diazenyl-5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[2-(ethylamino)ethoxy]benzenecarboximidamide (PubChem CID 136651752) has the molecular formula C30H32Cl2FN7OS and a molecular weight of 628.61 g/mol. Its IUPAC name is N'-diazenyl-5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[2-(ethylamino)ethoxy]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-diazenyl-5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[2-(ethylamino)ethoxy]benzenecarboximidamide
• PubChem CID: 136651752
• Molecular Formula: C30H32Cl2FN7OS
• Molecular Weight: 628.61 g/mol
• Exact Mass: 627.18
• IUPAC Name: N'-diazenyl-5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[2-(ethylamino)ethoxy]benzenecarboximidamide
• SMILES: [H]/N=N/N=C(N)c1cc(CSc2ncc(C(C)(C)c3ccc(Cl)c(Cl)c3)n2-c2ccc(F)cc2)ccc1OCCNCC
• InChI: InChI=1S/C30H32Cl2FN7OS/c1-4-36-13-14-41-26-12-5-19(15-23(26)28(34)38-39-35)18-42-29-37-17-27(40(29)22-9-7-21(33)8-10-22)30(2,3)20-6-11-24(31)25(32)16-20/h5-12,15-17,36H,4,13-14,18H2,1-3H3,(H3,34,35,38)
• InChIKey: QXSSWZFKLQQJRB-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 113.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.61
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-diazenyl-5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[2-(ethylamino)ethoxy]benzenecarboximidamide?

The IUPAC name of N'-diazenyl-5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[2-(ethylamino)ethoxy]benzenecarboximidamide (CID 136651752) is N'-diazenyl-5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[2-(ethylamino)ethoxy]benzenecarboximidamide.

What is the SMILES notation for N'-diazenyl-5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[2-(ethylamino)ethoxy]benzenecarboximidamide?

The canonical SMILES for N'-diazenyl-5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[2-(ethylamino)ethoxy]benzenecarboximidamide is [H]/N=N/N=C(N)c1cc(CSc2ncc(C(C)(C)c3ccc(Cl)c(Cl)c3)n2-c2ccc(F)cc2)ccc1OCCNCC.

What is the InChIKey of N'-diazenyl-5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[2-(ethylamino)ethoxy]benzenecarboximidamide?

The InChIKey is QXSSWZFKLQQJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2FN7OS/c1-4-36-13-14-41-26-12-5-19(15-23(26)28(34)38-39-35)18-42-29-37-17-27(40(29)22-9-7-21(33)8-10-22)30(2,3)20-6-11-24(31)25(32)16-20/h5-12,15-17,36H,4,13-14,18H2,1-3H3,(H3,34,35,38).

What are the key properties of N'-diazenyl-5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[2-(ethylamino)ethoxy]benzenecarboximidamide?

N'-diazenyl-5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[2-(ethylamino)ethoxy]benzenecarboximidamide has a molecular weight of 628.61 g/mol, XLogP of 7.58, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-diazenyl-5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[2-(ethylamino)ethoxy]benzenecarboximidamide is sourced from PubChem (CID 136651752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).