(1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea

C27H32ClN7O2S — CID 17090676

About (1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea

(1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea (PubChem CID 17090676) has the molecular formula C27H32ClN7O2S and a molecular weight of 554.12 g/mol. Its IUPAC name is (1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea.

Molecular Properties

• Compound Name: (1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea
• PubChem CID: 17090676
• Molecular Formula: C27H32ClN7O2S
• Molecular Weight: 554.12 g/mol
• Exact Mass: 553.20
• IUPAC Name: (1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea
• SMILES: COc1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(c3cc(Cl)ccc3C)CC2)c(OC)c1
• InChI: InChI=1S/C27H32ClN7O2S/c1-17-6-7-20(28)15-23(17)34-10-12-35(13-11-34)26(32-25-29-18(2)14-19(3)30-25)33-27(38)31-22-9-8-21(36-4)16-24(22)37-5/h6-9,14-16H,10-13H2,1-5H3,(H2,29,30,31,32,33,38)
• InChIKey: HCIUYWMAUJSKCQ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 87.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.12
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea?

The IUPAC name of (1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea (CID 17090676) is (1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea.

What is the SMILES notation for (1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea?

The canonical SMILES for (1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(c3cc(Cl)ccc3C)CC2)c(OC)c1.

What is the InChIKey of (1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea?

The InChIKey is HCIUYWMAUJSKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O2S/c1-17-6-7-20(28)15-23(17)34-10-12-35(13-11-34)26(32-25-29-18(2)14-19(3)30-25)33-27(38)31-22-9-8-21(36-4)16-24(22)37-5/h6-9,14-16H,10-13H2,1-5H3,(H2,29,30,31,32,33,38).

What are the key properties of (1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea?

(1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea has a molecular weight of 554.12 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 17090676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).