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

C28H34ClN3S — CID 3627895

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

1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cycloheptyl-3-(3,4-dimethylphenyl)thiourea (PubChem CID 3627895) has the molecular formula C28H34ClN3S and a molecular weight of 480.12 g/mol. Its IUPAC name is 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cycloheptyl-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cycloheptyl-3-(3,4-dimethylphenyl)thiourea
• PubChem CID: 3627895
• Molecular Formula: C28H34ClN3S
• Molecular Weight: 480.12 g/mol
• Exact Mass: 479.22
• IUPAC Name: 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cycloheptyl-3-(3,4-dimethylphenyl)thiourea
• SMILES: Cc1ccc(NC(=S)N(Cc2cccn2Cc2ccccc2Cl)C2CCCCCC2)cc1C
• InChI: InChI=1S/C28H34ClN3S/c1-21-15-16-24(18-22(21)2)30-28(33)32(25-11-5-3-4-6-12-25)20-26-13-9-17-31(26)19-23-10-7-8-14-27(23)29/h7-10,13-18,25H,3-6,11-12,19-20H2,1-2H3,(H,30,33)
• InChIKey: BHJAMHHYDMWRAB-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 20.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.12
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-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cycloheptyl-3-(3,4-dimethylphenyl)thiourea?

The IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cycloheptyl-3-(3,4-dimethylphenyl)thiourea (CID 3627895) is 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cycloheptyl-3-(3,4-dimethylphenyl)thiourea.

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

The canonical SMILES for 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cycloheptyl-3-(3,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)N(Cc2cccn2Cc2ccccc2Cl)C2CCCCCC2)cc1C.

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

The InChIKey is BHJAMHHYDMWRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3S/c1-21-15-16-24(18-22(21)2)30-28(33)32(25-11-5-3-4-6-12-25)20-26-13-9-17-31(26)19-23-10-7-8-14-27(23)29/h7-10,13-18,25H,3-6,11-12,19-20H2,1-2H3,(H,30,33).

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

1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cycloheptyl-3-(3,4-dimethylphenyl)thiourea has a molecular weight of 480.12 g/mol, XLogP of 7.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cycloheptyl-3-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 3627895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).