(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]-3-(4-phenoxyphenyl)thiourea

C28H29N9OS — CID 17090723

About (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]-3-(4-phenoxyphenyl)thiourea

(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]-3-(4-phenoxyphenyl)thiourea (PubChem CID 17090723) has the molecular formula C28H29N9OS and a molecular weight of 539.67 g/mol. Its IUPAC name is (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

• Compound Name: (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]-3-(4-phenoxyphenyl)thiourea
• PubChem CID: 17090723
• Molecular Formula: C28H29N9OS
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.22
• IUPAC Name: (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]-3-(4-phenoxyphenyl)thiourea
• SMILES: Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(Oc3ccccc3)cc2)N2CCN(c3ncccn3)CC2)n1
• InChI: InChI=1S/C28H29N9OS/c1-20-19-21(2)32-25(31-20)34-27(37-17-15-36(16-18-37)26-29-13-6-14-30-26)35-28(39)33-22-9-11-24(12-10-22)38-23-7-4-3-5-8-23/h3-14,19H,15-18H2,1-2H3,(H2,31,32,33,34,35,39)
• InChIKey: NAJHPJHXGQLVMX-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 103.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]-3-(4-phenoxyphenyl)thiourea?

The IUPAC name of (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]-3-(4-phenoxyphenyl)thiourea (CID 17090723) is (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]-3-(4-phenoxyphenyl)thiourea.

What is the SMILES notation for (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]-3-(4-phenoxyphenyl)thiourea?

The canonical SMILES for (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]-3-(4-phenoxyphenyl)thiourea is Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(Oc3ccccc3)cc2)N2CCN(c3ncccn3)CC2)n1.

What is the InChIKey of (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]-3-(4-phenoxyphenyl)thiourea?

The InChIKey is NAJHPJHXGQLVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9OS/c1-20-19-21(2)32-25(31-20)34-27(37-17-15-36(16-18-37)26-29-13-6-14-30-26)35-28(39)33-22-9-11-24(12-10-22)38-23-7-4-3-5-8-23/h3-14,19H,15-18H2,1-2H3,(H2,31,32,33,34,35,39).

What are the key properties of (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]-3-(4-phenoxyphenyl)thiourea?

(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]-3-(4-phenoxyphenyl)thiourea has a molecular weight of 539.67 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 17090723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).