1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,6-diethylphenyl)thiourea

C23H24ClFN4S — CID 4073721

About 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,6-diethylphenyl)thiourea

1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,6-diethylphenyl)thiourea (PubChem CID 4073721) has the molecular formula C23H24ClFN4S and a molecular weight of 442.99 g/mol. Its IUPAC name is 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,6-diethylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,6-diethylphenyl)thiourea
• PubChem CID: 4073721
• Molecular Formula: C23H24ClFN4S
• Molecular Weight: 442.99 g/mol
• Exact Mass: 442.14
• IUPAC Name: 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,6-diethylphenyl)thiourea
• SMILES: CCc1cccc(CC)c1NC(=S)NN=Cc1cccn1Cc1ccc(F)cc1Cl
• InChI: InChI=1S/C23H24ClFN4S/c1-3-16-7-5-8-17(4-2)22(16)27-23(30)28-26-14-20-9-6-12-29(20)15-18-10-11-19(25)13-21(18)24/h5-14H,3-4,15H2,1-2H3,(H2,27,28,30)
• InChIKey: XTKFNARCIPOJRZ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 41.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.99
LogP ≤ 5	5.77
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-(2,6-diethylphenyl)thiourea?

The IUPAC name of 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,6-diethylphenyl)thiourea (CID 4073721) is 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,6-diethylphenyl)thiourea.

What is the SMILES notation for 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,6-diethylphenyl)thiourea?

The canonical SMILES for 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,6-diethylphenyl)thiourea is CCc1cccc(CC)c1NC(=S)NN=Cc1cccn1Cc1ccc(F)cc1Cl.

What is the InChIKey of 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,6-diethylphenyl)thiourea?

The InChIKey is XTKFNARCIPOJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4S/c1-3-16-7-5-8-17(4-2)22(16)27-23(30)28-26-14-20-9-6-12-29(20)15-18-10-11-19(25)13-21(18)24/h5-14H,3-4,15H2,1-2H3,(H2,27,28,30).

What are the key properties of 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,6-diethylphenyl)thiourea?

1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,6-diethylphenyl)thiourea has a molecular weight of 442.99 g/mol, XLogP of 5.77, 7 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-(2,6-diethylphenyl)thiourea is sourced from PubChem (CID 4073721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).