(1E)-1-[[4-(4-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4,5-trimethoxyphenyl)thiourea

C27H32ClN7O3S — CID 17091140

About (1E)-1-[[4-(4-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4,5-trimethoxyphenyl)thiourea

(1E)-1-[[4-(4-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4,5-trimethoxyphenyl)thiourea (PubChem CID 17091140) has the molecular formula C27H32ClN7O3S and a molecular weight of 570.12 g/mol. Its IUPAC name is (1E)-1-[[4-(4-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4,5-trimethoxyphenyl)thiourea.

Molecular Properties

• Compound Name: (1E)-1-[[4-(4-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4,5-trimethoxyphenyl)thiourea
• PubChem CID: 17091140
• Molecular Formula: C27H32ClN7O3S
• Molecular Weight: 570.12 g/mol
• Exact Mass: 569.20
• IUPAC Name: (1E)-1-[[4-(4-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4,5-trimethoxyphenyl)thiourea
• SMILES: COc1cc(NC(=S)/N=C(\Nc2nc(C)cc(C)n2)N2CCN(c3ccc(Cl)cc3)CC2)cc(OC)c1OC
• InChI: InChI=1S/C27H32ClN7O3S/c1-17-14-18(2)30-25(29-17)32-26(35-12-10-34(11-13-35)21-8-6-19(28)7-9-21)33-27(39)31-20-15-22(36-3)24(38-5)23(16-20)37-4/h6-9,14-16H,10-13H2,1-5H3,(H2,29,30,31,32,33,39)
• InChIKey: LFUMHHLZVFWLMN-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 96.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.12
LogP ≤ 5	4.76
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 (1E)-1-[[4-(4-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4,5-trimethoxyphenyl)thiourea?

The IUPAC name of (1E)-1-[[4-(4-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4,5-trimethoxyphenyl)thiourea (CID 17091140) is (1E)-1-[[4-(4-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4,5-trimethoxyphenyl)thiourea.

What is the SMILES notation for (1E)-1-[[4-(4-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4,5-trimethoxyphenyl)thiourea?

The canonical SMILES for (1E)-1-[[4-(4-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4,5-trimethoxyphenyl)thiourea is COc1cc(NC(=S)/N=C(\Nc2nc(C)cc(C)n2)N2CCN(c3ccc(Cl)cc3)CC2)cc(OC)c1OC.

What is the InChIKey of (1E)-1-[[4-(4-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4,5-trimethoxyphenyl)thiourea?

The InChIKey is LFUMHHLZVFWLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O3S/c1-17-14-18(2)30-25(29-17)32-26(35-12-10-34(11-13-35)21-8-6-19(28)7-9-21)33-27(39)31-20-15-22(36-3)24(38-5)23(16-20)37-4/h6-9,14-16H,10-13H2,1-5H3,(H2,29,30,31,32,33,39).

What are the key properties of (1E)-1-[[4-(4-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4,5-trimethoxyphenyl)thiourea?

(1E)-1-[[4-(4-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4,5-trimethoxyphenyl)thiourea has a molecular weight of 570.12 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-1-[[4-(4-chlorophenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4,5-trimethoxyphenyl)thiourea is sourced from PubChem (CID 17091140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).