(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea

C33H35F2N7S — CID 17078515

About (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea

(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea (PubChem CID 17078515) has the molecular formula C33H35F2N7S and a molecular weight of 599.76 g/mol. Its IUPAC name is (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea.

Molecular Properties

• Compound Name: (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea
• PubChem CID: 17078515
• Molecular Formula: C33H35F2N7S
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.26
• IUPAC Name: (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea
• SMILES: Cc1cc(C)cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
• InChI: InChI=1S/C33H35F2N7S/c1-21-17-22(2)19-29(18-21)38-33(43)40-32(39-31-36-23(3)20-24(4)37-31)42-15-13-41(14-16-42)30(25-5-9-27(34)10-6-25)26-7-11-28(35)12-8-26/h5-12,17-20,30H,13-16H2,1-4H3,(H2,36,37,38,39,40,43)
• InChIKey: RPWGRSHHBALWCS-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 68.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.76
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
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 (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea?

The IUPAC name of (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea (CID 17078515) is (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)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-(3,5-dimethylphenyl)thiourea?

The canonical SMILES for (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea is Cc1cc(C)cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1.

What is the InChIKey of (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea?

The InChIKey is RPWGRSHHBALWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N7S/c1-21-17-22(2)19-29(18-21)38-33(43)40-32(39-31-36-23(3)20-24(4)37-31)42-15-13-41(14-16-42)30(25-5-9-27(34)10-6-25)26-7-11-28(35)12-8-26/h5-12,17-20,30H,13-16H2,1-4H3,(H2,36,37,38,39,40,43).

What are the key properties of (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea?

(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,5-dimethylphenyl)thiourea has a molecular weight of 599.76 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-(3,5-dimethylphenyl)thiourea is sourced from PubChem (CID 17078515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).