(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea

C32H33F2N7OS — CID 17091178

About (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea

(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea (PubChem CID 17091178) has the molecular formula C32H33F2N7OS and a molecular weight of 601.73 g/mol. Its IUPAC name is (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

• Compound Name: (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea
• PubChem CID: 17091178
• Molecular Formula: C32H33F2N7OS
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.24
• IUPAC Name: (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea
• SMILES: COc1ccccc1NC(=S)/N=C(/Nc1nc(C)cc(C)n1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
• InChI: InChI=1S/C32H33F2N7OS/c1-21-20-22(2)36-30(35-21)38-31(39-32(43)37-27-6-4-5-7-28(27)42-3)41-18-16-40(17-19-41)29(23-8-12-25(33)13-9-23)24-10-14-26(34)15-11-24/h4-15,20,29H,16-19H2,1-3H3,(H2,35,36,37,38,39,43)
• InChIKey: OBLXWCAIOYZDOF-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 77.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
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 (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea?

The IUPAC name of (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea (CID 17091178) is (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea.

What is the SMILES notation for (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea?

The canonical SMILES for (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)/N=C(/Nc1nc(C)cc(C)n1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.

What is the InChIKey of (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea?

The InChIKey is OBLXWCAIOYZDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N7OS/c1-21-20-22(2)36-30(35-21)38-31(39-32(43)37-27-6-4-5-7-28(27)42-3)41-18-16-40(17-19-41)29(23-8-12-25(33)13-9-23)24-10-14-26(34)15-11-24/h4-15,20,29H,16-19H2,1-3H3,(H2,35,36,37,38,39,43).

What are the key properties of (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea?

(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea has a molecular weight of 601.73 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 17091178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).