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

C30H32ClN3S — CID 5240864

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

1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2,4-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-methylphenyl)thiourea (PubChem CID 5240864) has the molecular formula C30H32ClN3S and a molecular weight of 502.13 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2,4-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-methylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2,4-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-methylphenyl)thiourea
• PubChem CID: 5240864
• Molecular Formula: C30H32ClN3S
• Molecular Weight: 502.13 g/mol
• Exact Mass: 501.20
• IUPAC Name: 1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2,4-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-methylphenyl)thiourea
• SMILES: Cc1ccc(Cn2cccc2CN(CCc2ccc(Cl)cc2)C(=S)Nc2ccccc2C)c(C)c1
• InChI: InChI=1S/C30H32ClN3S/c1-22-10-13-26(24(3)19-22)20-33-17-6-8-28(33)21-34(18-16-25-11-14-27(31)15-12-25)30(35)32-29-9-5-4-7-23(29)2/h4-15,17,19H,16,18,20-21H2,1-3H3,(H,32,35)
• InChIKey: YROUEVJHHGOVEE-UHFFFAOYSA-N
• XLogP: 7.56
• 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	502.13
LogP ≤ 5	7.56
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-[(2,4-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-methylphenyl)thiourea?

The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2,4-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-methylphenyl)thiourea (CID 5240864) is 1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2,4-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-methylphenyl)thiourea.

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

The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2,4-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-methylphenyl)thiourea is Cc1ccc(Cn2cccc2CN(CCc2ccc(Cl)cc2)C(=S)Nc2ccccc2C)c(C)c1.

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

The InChIKey is YROUEVJHHGOVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3S/c1-22-10-13-26(24(3)19-22)20-33-17-6-8-28(33)21-34(18-16-25-11-14-27(31)15-12-25)30(35)32-29-9-5-4-7-23(29)2/h4-15,17,19H,16,18,20-21H2,1-3H3,(H,32,35).

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

1-[2-(4-chlorophenyl)ethyl]-1-[[1-[(2,4-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-methylphenyl)thiourea has a molecular weight of 502.13 g/mol, XLogP of 7.56, 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-[(2,4-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 5240864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).