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

C33H35N7OS — CID 17090899

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

(3Z)-1-(4-acetylphenyl)-3-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea (PubChem CID 17090899) has the molecular formula C33H35N7OS and a molecular weight of 577.76 g/mol. Its IUPAC name is (3Z)-1-(4-acetylphenyl)-3-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea.

Molecular Properties

• Compound Name: (3Z)-1-(4-acetylphenyl)-3-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
• PubChem CID: 17090899
• Molecular Formula: C33H35N7OS
• Molecular Weight: 577.76 g/mol
• Exact Mass: 577.26
• IUPAC Name: (3Z)-1-(4-acetylphenyl)-3-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
• SMILES: CC(=O)c1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
• InChI: InChI=1S/C33H35N7OS/c1-23-22-24(2)35-31(34-23)37-32(38-33(42)36-29-16-14-26(15-17-29)25(3)41)40-20-18-39(19-21-40)30(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-17,22,30H,18-21H2,1-3H3,(H2,34,35,36,37,38,42)
• InChIKey: QHQIMSXBNUTEID-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 85.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.76
LogP ≤ 5	5.87
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 (3Z)-1-(4-acetylphenyl)-3-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea?

The IUPAC name of (3Z)-1-(4-acetylphenyl)-3-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea (CID 17090899) is (3Z)-1-(4-acetylphenyl)-3-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea.

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

The canonical SMILES for (3Z)-1-(4-acetylphenyl)-3-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea is CC(=O)c1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.

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

The InChIKey is QHQIMSXBNUTEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7OS/c1-23-22-24(2)35-31(34-23)37-32(38-33(42)36-29-16-14-26(15-17-29)25(3)41)40-20-18-39(19-21-40)30(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-17,22,30H,18-21H2,1-3H3,(H2,34,35,36,37,38,42).

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

(3Z)-1-(4-acetylphenyl)-3-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea has a molecular weight of 577.76 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-(4-acetylphenyl)-3-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea is sourced from PubChem (CID 17090899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).