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

C31H30N8OS2 — CID 17078575

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

(1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)thiourea (PubChem CID 17078575) has the molecular formula C31H30N8OS2 and a molecular weight of 594.77 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-(4-phenoxyphenyl)thiourea.

Molecular Properties

• Compound Name: (1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)thiourea
• PubChem CID: 17078575
• Molecular Formula: C31H30N8OS2
• Molecular Weight: 594.77 g/mol
• Exact Mass: 594.20
• IUPAC Name: (1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)thiourea
• SMILES: Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(Oc3ccccc3)cc2)N2CCN(c3nsc4ccccc34)CC2)n1
• InChI: InChI=1S/C31H30N8OS2/c1-21-20-22(2)33-29(32-21)35-30(39-18-16-38(17-19-39)28-26-10-6-7-11-27(26)42-37-28)36-31(41)34-23-12-14-25(15-13-23)40-24-8-4-3-5-9-24/h3-15,20H,16-19H2,1-2H3,(H2,32,33,34,35,36,41)
• InChIKey: WEVYGECWSTUYDL-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 90.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.77
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(4-phenoxyphenyl)thiourea?

The IUPAC name of (1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)thiourea (CID 17078575) is (1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)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-(4-phenoxyphenyl)thiourea?

The canonical SMILES for (1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)thiourea is Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(Oc3ccccc3)cc2)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-(4-phenoxyphenyl)thiourea?

The InChIKey is WEVYGECWSTUYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8OS2/c1-21-20-22(2)33-29(32-21)35-30(39-18-16-38(17-19-39)28-26-10-6-7-11-27(26)42-37-28)36-31(41)34-23-12-14-25(15-13-23)40-24-8-4-3-5-9-24/h3-15,20H,16-19H2,1-2H3,(H2,32,33,34,35,36,41).

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-(4-phenoxyphenyl)thiourea?

(1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)thiourea has a molecular weight of 594.77 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 17078575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).