1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea

C22H22ClFN4S — CID 4073718

About 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea

1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 4073718) has the molecular formula C22H22ClFN4S and a molecular weight of 428.96 g/mol. Its IUPAC name is 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
• PubChem CID: 4073718
• Molecular Formula: C22H22ClFN4S
• Molecular Weight: 428.96 g/mol
• Exact Mass: 428.12
• IUPAC Name: 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
• SMILES: CC(C)c1ccc(NC(=S)NN=Cc2cccn2Cc2ccc(F)cc2Cl)cc1
• InChI: InChI=1S/C22H22ClFN4S/c1-15(2)16-6-9-19(10-7-16)26-22(29)27-25-13-20-4-3-11-28(20)14-17-5-8-18(24)12-21(17)23/h3-13,15H,14H2,1-2H3,(H2,26,27,29)
• InChIKey: JFBIQEXPISDTPS-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 41.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.96
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-(4-propan-2-ylphenyl)thiourea?

The IUPAC name of 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea (CID 4073718) is 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea.

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

The canonical SMILES for 1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)NN=Cc2cccn2Cc2ccc(F)cc2Cl)cc1.

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

The InChIKey is JFBIQEXPISDTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4S/c1-15(2)16-6-9-19(10-7-16)26-22(29)27-25-13-20-4-3-11-28(20)14-17-5-8-18(24)12-21(17)23/h3-13,15H,14H2,1-2H3,(H2,26,27,29).

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

1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 428.96 g/mol, XLogP of 5.77, 6 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-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 4073718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).