(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-chloro-4-fluorophenyl)thiourea

C25H27ClFN7S — CID 17090354

About (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-chloro-4-fluorophenyl)thiourea

(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-chloro-4-fluorophenyl)thiourea (PubChem CID 17090354) has the molecular formula C25H27ClFN7S and a molecular weight of 512.06 g/mol. Its IUPAC name is (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-chloro-4-fluorophenyl)thiourea.

Molecular Properties

• Compound Name: (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-chloro-4-fluorophenyl)thiourea
• PubChem CID: 17090354
• Molecular Formula: C25H27ClFN7S
• Molecular Weight: 512.06 g/mol
• Exact Mass: 511.17
• IUPAC Name: (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-chloro-4-fluorophenyl)thiourea
• SMILES: Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(F)c(Cl)c2)N2CCN(Cc3ccccc3)CC2)n1
• InChI: InChI=1S/C25H27ClFN7S/c1-17-14-18(2)29-23(28-17)31-24(32-25(35)30-20-8-9-22(27)21(26)15-20)34-12-10-33(11-13-34)16-19-6-4-3-5-7-19/h3-9,14-15H,10-13,16H2,1-2H3,(H2,28,29,30,31,32,35)
• InChIKey: NXAXCMNOXHOTDJ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 68.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.06
LogP ≤ 5	4.87
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-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-chloro-4-fluorophenyl)thiourea?

The IUPAC name of (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-chloro-4-fluorophenyl)thiourea (CID 17090354) is (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-chloro-4-fluorophenyl)thiourea.

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

The canonical SMILES for (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-chloro-4-fluorophenyl)thiourea is Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(F)c(Cl)c2)N2CCN(Cc3ccccc3)CC2)n1.

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

The InChIKey is NXAXCMNOXHOTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN7S/c1-17-14-18(2)29-23(28-17)31-24(32-25(35)30-20-8-9-22(27)21(26)15-20)34-12-10-33(11-13-34)16-19-6-4-3-5-7-19/h3-9,14-15H,10-13,16H2,1-2H3,(H2,28,29,30,31,32,35).

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

(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-chloro-4-fluorophenyl)thiourea has a molecular weight of 512.06 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3-chloro-4-fluorophenyl)thiourea is sourced from PubChem (CID 17090354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).