1-[(E)-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]-3-phenylthiourea

C32H35FN6O3S — CID 71678871

About 1-[(E)-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]-3-phenylthiourea

1-[(E)-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]-3-phenylthiourea (PubChem CID 71678871) has the molecular formula C32H35FN6O3S and a molecular weight of 602.74 g/mol. Its IUPAC name is 1-[(E)-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]-3-phenylthiourea.

Molecular Properties

• Compound Name: 1-[(E)-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]-3-phenylthiourea
• PubChem CID: 71678871
• Molecular Formula: C32H35FN6O3S
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.25
• IUPAC Name: 1-[(E)-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]-3-phenylthiourea
• SMILES: COc1cc2c(Oc3ccc(/C=N/NC(=S)Nc4ccccc4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C32H35FN6O3S/c1-38-14-16-39(17-15-38)13-6-18-41-31-21-27-25(20-30(31)40-2)28(11-12-34-27)42-29-10-9-23(19-26(29)33)22-35-37-32(43)36-24-7-4-3-5-8-24/h3-5,7-12,19-22H,6,13-18H2,1-2H3,(H2,36,37,43)/b35-22+
• InChIKey: YPRKSUKTPJVRJA-FADJLKOXSA-N
• XLogP: 5.51
• TPSA: 83.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]-3-phenylthiourea?

The IUPAC name of 1-[(E)-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]-3-phenylthiourea (CID 71678871) is 1-[(E)-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]-3-phenylthiourea.

What is the SMILES notation for 1-[(E)-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]-3-phenylthiourea?

The canonical SMILES for 1-[(E)-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]-3-phenylthiourea is COc1cc2c(Oc3ccc(/C=N/NC(=S)Nc4ccccc4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1.

What is the InChIKey of 1-[(E)-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]-3-phenylthiourea?

The InChIKey is YPRKSUKTPJVRJA-FADJLKOXSA-N. The full InChI is InChI=1S/C32H35FN6O3S/c1-38-14-16-39(17-15-38)13-6-18-41-31-21-27-25(20-30(31)40-2)28(11-12-34-27)42-29-10-9-23(19-26(29)33)22-35-37-32(43)36-24-7-4-3-5-8-24/h3-5,7-12,19-22H,6,13-18H2,1-2H3,(H2,36,37,43)/b35-22+.

What are the key properties of 1-[(E)-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]-3-phenylthiourea?

1-[(E)-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]-3-phenylthiourea has a molecular weight of 602.74 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 71678871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).