1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea

C22H22ClFN6S — CID 17089420

About 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea

1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea (PubChem CID 17089420) has the molecular formula C22H22ClFN6S and a molecular weight of 456.98 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea.

Molecular Properties

• Compound Name: 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea
• PubChem CID: 17089420
• Molecular Formula: C22H22ClFN6S
• Molecular Weight: 456.98 g/mol
• Exact Mass: 456.13
• IUPAC Name: 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea
• SMILES: Cc1ccc(NC(=S)N/C(=N\Cc2ccc(F)cc2)Nc2nc(C)cc(C)n2)c(Cl)c1
• InChI: InChI=1S/C22H22ClFN6S/c1-13-4-9-19(18(23)10-13)28-22(31)30-20(25-12-16-5-7-17(24)8-6-16)29-21-26-14(2)11-15(3)27-21/h4-11H,12H2,1-3H3,(H3,25,26,27,28,29,30,31)
• InChIKey: TUQAIRJWBISCSD-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 74.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.98
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea?

The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea (CID 17089420) is 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea.

What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea?

The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea is Cc1ccc(NC(=S)N/C(=N\Cc2ccc(F)cc2)Nc2nc(C)cc(C)n2)c(Cl)c1.

What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea?

The InChIKey is TUQAIRJWBISCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6S/c1-13-4-9-19(18(23)10-13)28-22(31)30-20(25-12-16-5-7-17(24)8-6-16)29-21-26-14(2)11-15(3)27-21/h4-11H,12H2,1-3H3,(H3,25,26,27,28,29,30,31).

What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea?

1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea has a molecular weight of 456.98 g/mol, XLogP of 5.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea is sourced from PubChem (CID 17089420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).