N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine

C35H36Cl2N4S — CID 143521149

About N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine

N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine (PubChem CID 143521149) has the molecular formula C35H36Cl2N4S and a molecular weight of 615.67 g/mol. Its IUPAC name is N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine.

Molecular Properties

• Compound Name: N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine
• PubChem CID: 143521149
• Molecular Formula: C35H36Cl2N4S
• Molecular Weight: 615.67 g/mol
• Exact Mass: 614.20
• IUPAC Name: N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine
• SMILES: CCCCCc1ccc(-c2ccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3-c3ccc(NCCNS)cc3)cc2)cc1
• InChI: InChI=1S/C35H36Cl2N4S/c1-2-3-4-5-25-6-10-27(11-7-25)28-12-8-26(9-13-28)22-35-40-34(32-19-14-29(36)23-33(32)37)24-41(35)31-17-15-30(16-18-31)38-20-21-39-42/h6-19,23-24,38-39,42H,2-5,20-22H2,1H3
• InChIKey: CTJIAGYTWRSBQQ-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 41.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.67
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine?

The IUPAC name of N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine (CID 143521149) is N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine.

What is the SMILES notation for N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine?

The canonical SMILES for N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine is CCCCCc1ccc(-c2ccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3-c3ccc(NCCNS)cc3)cc2)cc1.

What is the InChIKey of N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine?

The InChIKey is CTJIAGYTWRSBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl2N4S/c1-2-3-4-5-25-6-10-27(11-7-25)28-12-8-26(9-13-28)22-35-40-34(32-19-14-29(36)23-33(32)37)24-41(35)31-17-15-30(16-18-31)38-20-21-39-42/h6-19,23-24,38-39,42H,2-5,20-22H2,1H3.

What are the key properties of N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine?

N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine has a molecular weight of 615.67 g/mol, XLogP of 9.68, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-(2,4-dichlorophenyl)-2-[[4-(4-pentylphenyl)phenyl]methyl]imidazol-1-yl]anilino]ethyl]thiohydroxylamine is sourced from PubChem (CID 143521149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).