1-[(4-phenyloxan-4-yl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

C28H31F3N6OS — CID 100789442

About 1-[(4-phenyloxan-4-yl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

1-[(4-phenyloxan-4-yl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100789442) has the molecular formula C28H31F3N6OS and a molecular weight of 556.66 g/mol. Its IUPAC name is 1-[(4-phenyloxan-4-yl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[(4-phenyloxan-4-yl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
• PubChem CID: 100789442
• Molecular Formula: C28H31F3N6OS
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.22
• IUPAC Name: 1-[(4-phenyloxan-4-yl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
• SMILES: FC(F)(F)c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1
• InChI: InChI=1S/C28H31F3N6OS/c29-28(30,31)23-19-24(37-15-13-36(14-16-37)22-9-5-2-6-10-22)34-25(33-23)35-26(39)32-20-27(11-17-38-18-12-27)21-7-3-1-4-8-21/h1-10,19H,11-18,20H2,(H2,32,33,34,35,39)
• InChIKey: CILPTFXZUVVKKP-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenyloxan-4-yl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[(4-phenyloxan-4-yl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100789442) is 1-[(4-phenyloxan-4-yl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-[(4-phenyloxan-4-yl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?

The canonical SMILES for 1-[(4-phenyloxan-4-yl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is FC(F)(F)c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1.

What is the InChIKey of 1-[(4-phenyloxan-4-yl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?

The InChIKey is CILPTFXZUVVKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6OS/c29-28(30,31)23-19-24(37-15-13-36(14-16-37)22-9-5-2-6-10-22)34-25(33-23)35-26(39)32-20-27(11-17-38-18-12-27)21-7-3-1-4-8-21/h1-10,19H,11-18,20H2,(H2,32,33,34,35,39).

What are the key properties of 1-[(4-phenyloxan-4-yl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?

1-[(4-phenyloxan-4-yl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 556.66 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-phenyloxan-4-yl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100789442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).