1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea

C28H27FN6OS — CID 17088941

About 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea (PubChem CID 17088941) has the molecular formula C28H27FN6OS and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea
• PubChem CID: 17088941
• Molecular Formula: C28H27FN6OS
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.20
• IUPAC Name: 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea
• SMILES: Cc1cc(C)nc(N/C(=N/CCc2ccc(F)cc2)NC(=S)Nc2ccc(Oc3ccccc3)cc2)n1
• InChI: InChI=1S/C28H27FN6OS/c1-19-18-20(2)32-27(31-19)34-26(30-17-16-21-8-10-22(29)11-9-21)35-28(37)33-23-12-14-25(15-13-23)36-24-6-4-3-5-7-24/h3-15,18H,16-17H2,1-2H3,(H3,30,31,32,33,34,35,37)
• InChIKey: YKQHCACGRUQUMR-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 83.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea?

The IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea (CID 17088941) is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea.

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

The canonical SMILES for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea is Cc1cc(C)nc(N/C(=N/CCc2ccc(F)cc2)NC(=S)Nc2ccc(Oc3ccccc3)cc2)n1.

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

The InChIKey is YKQHCACGRUQUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6OS/c1-19-18-20(2)32-27(31-19)34-26(30-17-16-21-8-10-22(29)11-9-21)35-28(37)33-23-12-14-25(15-13-23)36-24-6-4-3-5-7-24/h3-15,18H,16-17H2,1-2H3,(H3,30,31,32,33,34,35,37).

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

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea has a molecular weight of 514.63 g/mol, XLogP of 6.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 17088941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).