1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dichlorophenyl)thiourea

C27H23Cl4N3S — CID 3628563

About 1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dichlorophenyl)thiourea

1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dichlorophenyl)thiourea (PubChem CID 3628563) has the molecular formula C27H23Cl4N3S and a molecular weight of 563.38 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dichlorophenyl)thiourea.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dichlorophenyl)thiourea
• PubChem CID: 3628563
• Molecular Formula: C27H23Cl4N3S
• Molecular Weight: 563.38 g/mol
• Exact Mass: 561.04
• IUPAC Name: 1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dichlorophenyl)thiourea
• SMILES: S=C(Nc1cc(Cl)cc(Cl)c1)N(CCc1ccc(Cl)cc1)Cc1cccn1Cc1ccccc1Cl
• InChI: InChI=1S/C27H23Cl4N3S/c28-21-9-7-19(8-10-21)11-13-34(27(35)32-24-15-22(29)14-23(30)16-24)18-25-5-3-12-33(25)17-20-4-1-2-6-26(20)31/h1-10,12,14-16H,11,13,17-18H2,(H,32,35)
• InChIKey: KLUZJUIZDHPBEF-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 20.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.38
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dichlorophenyl)thiourea?

The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dichlorophenyl)thiourea (CID 3628563) is 1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dichlorophenyl)thiourea.

What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dichlorophenyl)thiourea?

The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dichlorophenyl)thiourea is S=C(Nc1cc(Cl)cc(Cl)c1)N(CCc1ccc(Cl)cc1)Cc1cccn1Cc1ccccc1Cl.

What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dichlorophenyl)thiourea?

The InChIKey is KLUZJUIZDHPBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl4N3S/c28-21-9-7-19(8-10-21)11-13-34(27(35)32-24-15-22(29)14-23(30)16-24)18-25-5-3-12-33(25)17-20-4-1-2-6-26(20)31/h1-10,12,14-16H,11,13,17-18H2,(H,32,35).

What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dichlorophenyl)thiourea?

1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dichlorophenyl)thiourea has a molecular weight of 563.38 g/mol, XLogP of 8.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dichlorophenyl)thiourea is sourced from PubChem (CID 3628563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).