(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea

C27H31F2N7S — CID 17078541

About (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea

(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea (PubChem CID 17078541) has the molecular formula C27H31F2N7S and a molecular weight of 523.66 g/mol. Its IUPAC name is (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea.

Molecular Properties

• Compound Name: (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea
• PubChem CID: 17078541
• Molecular Formula: C27H31F2N7S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.23
• IUPAC Name: (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea
• SMILES: CCNC(=S)/N=C(/Nc1nc(C)cc(C)n1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
• InChI: InChI=1S/C27H31F2N7S/c1-4-30-27(37)34-26(33-25-31-18(2)17-19(3)32-25)36-15-13-35(14-16-36)24(20-5-9-22(28)10-6-20)21-7-11-23(29)12-8-21/h5-12,17,24H,4,13-16H2,1-3H3,(H2,30,31,32,33,34,37)
• InChIKey: KITGBIHQXKZWNV-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 68.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	4.44
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-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea?

The IUPAC name of (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea (CID 17078541) is (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea.

What is the SMILES notation for (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea?

The canonical SMILES for (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea is CCNC(=S)/N=C(/Nc1nc(C)cc(C)n1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.

What is the InChIKey of (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea?

The InChIKey is KITGBIHQXKZWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7S/c1-4-30-27(37)34-26(33-25-31-18(2)17-19(3)32-25)36-15-13-35(14-16-36)24(20-5-9-22(28)10-6-20)21-7-11-23(29)12-8-21/h5-12,17,24H,4,13-16H2,1-3H3,(H2,30,31,32,33,34,37).

What are the key properties of (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea?

(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea has a molecular weight of 523.66 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea is sourced from PubChem (CID 17078541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).