(1Z)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea

C33H37N7S — CID 17090896

About (1Z)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea

(1Z)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 17090896) has the molecular formula C33H37N7S and a molecular weight of 563.78 g/mol. Its IUPAC name is (1Z)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

• Compound Name: (1Z)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea
• PubChem CID: 17090896
• Molecular Formula: C33H37N7S
• Molecular Weight: 563.78 g/mol
• Exact Mass: 563.28
• IUPAC Name: (1Z)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea
• SMILES: Cc1cc(C)nc(N/C(=N/C(=S)Nc2cccc(C)c2C)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
• InChI: InChI=1S/C33H37N7S/c1-23-12-11-17-29(26(23)4)36-33(41)38-32(37-31-34-24(2)22-25(3)35-31)40-20-18-39(19-21-40)30(27-13-7-5-8-14-27)28-15-9-6-10-16-28/h5-17,22,30H,18-21H2,1-4H3,(H2,34,35,36,37,38,41)
• InChIKey: FGAZWVGLJJKNCF-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 68.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.78
LogP ≤ 5	6.28
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-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea?

The IUPAC name of (1Z)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea (CID 17090896) is (1Z)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea.

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

The canonical SMILES for (1Z)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea is Cc1cc(C)nc(N/C(=N/C(=S)Nc2cccc(C)c2C)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1.

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

The InChIKey is FGAZWVGLJJKNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7S/c1-23-12-11-17-29(26(23)4)36-33(41)38-32(37-31-34-24(2)22-25(3)35-31)40-20-18-39(19-21-40)30(27-13-7-5-8-14-27)28-15-9-6-10-16-28/h5-17,22,30H,18-21H2,1-4H3,(H2,34,35,36,37,38,41).

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

(1Z)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 563.78 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 17090896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).