(1E)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea

C32H42N8OS — CID 21383449

About (1E)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea

(1E)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 21383449) has the molecular formula C32H42N8OS and a molecular weight of 586.81 g/mol. Its IUPAC name is (1E)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

• Compound Name: (1E)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea
• PubChem CID: 21383449
• Molecular Formula: C32H42N8OS
• Molecular Weight: 586.81 g/mol
• Exact Mass: 586.32
• IUPAC Name: (1E)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea
• SMILES: Cc1cc(C)nc(N/C(=N\C(=S)NCCCN2CCOCC2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
• InChI: InChI=1S/C32H42N8OS/c1-25-24-26(2)35-30(34-25)36-31(37-32(42)33-14-9-15-38-20-22-41-23-21-38)40-18-16-39(17-19-40)29(27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,24,29H,9,14-23H2,1-2H3,(H2,33,34,35,36,37,42)
• InChIKey: FDWCIYSJBRZEMR-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 81.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.81
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea?

The IUPAC name of (1E)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea (CID 21383449) is (1E)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea.

What is the SMILES notation for (1E)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea?

The canonical SMILES for (1E)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea is Cc1cc(C)nc(N/C(=N\C(=S)NCCCN2CCOCC2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1.

What is the InChIKey of (1E)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea?

The InChIKey is FDWCIYSJBRZEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8OS/c1-25-24-26(2)35-30(34-25)36-31(37-32(42)33-14-9-15-38-20-22-41-23-21-38)40-18-16-39(17-19-40)29(27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,24,29H,9,14-23H2,1-2H3,(H2,33,34,35,36,37,42).

What are the key properties of (1E)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea?

(1E)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 586.81 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 21383449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).