1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea

C21H20ClFN4S — CID 4073720

About 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea

1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea (PubChem CID 4073720) has the molecular formula C21H20ClFN4S and a molecular weight of 414.94 g/mol. Its IUPAC name is 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
• PubChem CID: 4073720
• Molecular Formula: C21H20ClFN4S
• Molecular Weight: 414.94 g/mol
• Exact Mass: 414.11
• IUPAC Name: 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
• SMILES: Cc1ccc(C)c(NC(=S)NN=Cc2cccn2Cc2ccc(F)cc2Cl)c1
• InChI: InChI=1S/C21H20ClFN4S/c1-14-5-6-15(2)20(10-14)25-21(28)26-24-12-18-4-3-9-27(18)13-16-7-8-17(23)11-19(16)22/h3-12H,13H2,1-2H3,(H2,25,26,28)
• InChIKey: RDEINBFGRRHDHY-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 41.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.94
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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]methylideneamino]-3-(2,5-dimethylphenyl)thiourea?

The IUPAC name of 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea (CID 4073720) is 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea.

What is the SMILES notation for 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea?

The canonical SMILES for 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea is Cc1ccc(C)c(NC(=S)NN=Cc2cccn2Cc2ccc(F)cc2Cl)c1.

What is the InChIKey of 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea?

The InChIKey is RDEINBFGRRHDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4S/c1-14-5-6-15(2)20(10-14)25-21(28)26-24-12-18-4-3-9-27(18)13-16-7-8-17(23)11-19(16)22/h3-12H,13H2,1-2H3,(H2,25,26,28).

What are the key properties of 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea?

1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea has a molecular weight of 414.94 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea is sourced from PubChem (CID 4073720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).