1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)thiourea

C28H26Cl2FN3S — CID 5210147

About 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)thiourea

1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)thiourea (PubChem CID 5210147) has the molecular formula C28H26Cl2FN3S and a molecular weight of 526.51 g/mol. Its IUPAC name is 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)thiourea.

Molecular Properties

• Compound Name: 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)thiourea
• PubChem CID: 5210147
• Molecular Formula: C28H26Cl2FN3S
• Molecular Weight: 526.51 g/mol
• Exact Mass: 525.12
• IUPAC Name: 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)thiourea
• SMILES: Cc1ccc(NC(=S)N(CCc2ccccc2)Cc2cccn2Cc2ccc(F)cc2Cl)c(Cl)c1
• InChI: InChI=1S/C28H26Cl2FN3S/c1-20-9-12-27(26(30)16-20)32-28(35)34(15-13-21-6-3-2-4-7-21)19-24-8-5-14-33(24)18-22-10-11-23(31)17-25(22)29/h2-12,14,16-17H,13,15,18-19H2,1H3,(H,32,35)
• InChIKey: IRCGRPRQTGEICZ-UHFFFAOYSA-N
• XLogP: 7.73
• 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	526.51
LogP ≤ 5	7.73
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-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)thiourea?

The IUPAC name of 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)thiourea (CID 5210147) is 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)thiourea.

What is the SMILES notation for 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)thiourea?

The canonical SMILES for 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)thiourea is Cc1ccc(NC(=S)N(CCc2ccccc2)Cc2cccn2Cc2ccc(F)cc2Cl)c(Cl)c1.

What is the InChIKey of 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)thiourea?

The InChIKey is IRCGRPRQTGEICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2FN3S/c1-20-9-12-27(26(30)16-20)32-28(35)34(15-13-21-6-3-2-4-7-21)19-24-8-5-14-33(24)18-22-10-11-23(31)17-25(22)29/h2-12,14,16-17H,13,15,18-19H2,1H3,(H,32,35).

What are the key properties of 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)thiourea?

1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)thiourea has a molecular weight of 526.51 g/mol, XLogP of 7.73, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)thiourea is sourced from PubChem (CID 5210147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).