1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea

C26H39N7O3S — CID 17089828

About 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea (PubChem CID 17089828) has the molecular formula C26H39N7O3S and a molecular weight of 529.71 g/mol. Its IUPAC name is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea
• PubChem CID: 17089828
• Molecular Formula: C26H39N7O3S
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.28
• IUPAC Name: 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea
• SMILES: COc1cc(NC(=S)N/C(=N\C2CC(C)(C)NC(C)(C)C2)Nc2nc(C)cc(C)n2)cc(OC)c1OC
• InChI: InChI=1S/C26H39N7O3S/c1-15-10-16(2)28-22(27-15)31-23(29-18-13-25(3,4)33-26(5,6)14-18)32-24(37)30-17-11-19(34-7)21(36-9)20(12-17)35-8/h10-12,18,33H,13-14H2,1-9H3,(H3,27,28,29,30,31,32,37)
• InChIKey: IOAVXQKMVZZKOS-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 113.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea?

The IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea (CID 17089828) is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea.

What is the SMILES notation for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea?

The canonical SMILES for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea is COc1cc(NC(=S)N/C(=N\C2CC(C)(C)NC(C)(C)C2)Nc2nc(C)cc(C)n2)cc(OC)c1OC.

What is the InChIKey of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea?

The InChIKey is IOAVXQKMVZZKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O3S/c1-15-10-16(2)28-22(27-15)31-23(29-18-13-25(3,4)33-26(5,6)14-18)32-24(37)30-17-11-19(34-7)21(36-9)20(12-17)35-8/h10-12,18,33H,13-14H2,1-9H3,(H3,27,28,29,30,31,32,37).

What are the key properties of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea?

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea has a molecular weight of 529.71 g/mol, XLogP of 4.18, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea is sourced from PubChem (CID 17089828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).