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

C31H32ClN7OS — CID 17090681

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

(1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)thiourea (PubChem CID 17090681) has the molecular formula C31H32ClN7OS and a molecular weight of 586.17 g/mol. Its IUPAC name is (1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

• Compound Name: (1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)thiourea
• PubChem CID: 17090681
• Molecular Formula: C31H32ClN7OS
• Molecular Weight: 586.17 g/mol
• Exact Mass: 585.21
• IUPAC Name: (1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)thiourea
• SMILES: Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(Oc3ccccc3)cc2)N2CCN(c3cc(Cl)ccc3C)CC2)n1
• InChI: InChI=1S/C31H32ClN7OS/c1-21-9-10-24(32)20-28(21)38-15-17-39(18-16-38)30(36-29-33-22(2)19-23(3)34-29)37-31(41)35-25-11-13-27(14-12-25)40-26-7-5-4-6-8-26/h4-14,19-20H,15-18H2,1-3H3,(H2,33,34,35,36,37,41)
• InChIKey: IKOGZLSXUREZNV-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 77.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.17
LogP ≤ 5	6.83
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-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)thiourea?

The IUPAC name of (1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)thiourea (CID 17090681) is (1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)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-(4-phenoxyphenyl)thiourea?

The canonical SMILES for (1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)thiourea is Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(Oc3ccccc3)cc2)N2CCN(c3cc(Cl)ccc3C)CC2)n1.

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

The InChIKey is IKOGZLSXUREZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN7OS/c1-21-9-10-24(32)20-28(21)38-15-17-39(18-16-38)30(36-29-33-22(2)19-23(3)34-29)37-31(41)35-25-11-13-27(14-12-25)40-26-7-5-4-6-8-26/h4-14,19-20H,15-18H2,1-3H3,(H2,33,34,35,36,37,41).

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

(1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)thiourea has a molecular weight of 586.17 g/mol, XLogP of 6.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 17090681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).