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

C26H28N8S2 — CID 17078593

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

(1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methylphenyl)thiourea (PubChem CID 17078593) has the molecular formula C26H28N8S2 and a molecular weight of 516.70 g/mol. Its IUPAC name is (1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methylphenyl)thiourea.

Molecular Properties

• Compound Name: (1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methylphenyl)thiourea
• PubChem CID: 17078593
• Molecular Formula: C26H28N8S2
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.19
• IUPAC Name: (1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methylphenyl)thiourea
• SMILES: Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccccc2C)N2CCN(c3nsc4ccccc34)CC2)n1
• InChI: InChI=1S/C26H28N8S2/c1-17-8-4-6-10-21(17)29-26(35)31-25(30-24-27-18(2)16-19(3)28-24)34-14-12-33(13-15-34)23-20-9-5-7-11-22(20)36-32-23/h4-11,16H,12-15H2,1-3H3,(H2,27,28,29,30,31,35)
• InChIKey: IKTOJTNIWIVPLP-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 81.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.70
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methylphenyl)thiourea?

The IUPAC name of (1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methylphenyl)thiourea (CID 17078593) is (1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methylphenyl)thiourea.

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

The canonical SMILES for (1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methylphenyl)thiourea is Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccccc2C)N2CCN(c3nsc4ccccc34)CC2)n1.

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

The InChIKey is IKTOJTNIWIVPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8S2/c1-17-8-4-6-10-21(17)29-26(35)31-25(30-24-27-18(2)16-19(3)28-24)34-14-12-33(13-15-34)23-20-9-5-7-11-22(20)36-32-23/h4-11,16H,12-15H2,1-3H3,(H2,27,28,29,30,31,35).

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

(1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methylphenyl)thiourea has a molecular weight of 516.70 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 17078593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).