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

C32H34ClFN6O3S — CID 154132809

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

1-(4-chlorophenyl)-1-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]thiourea (PubChem CID 154132809) has the molecular formula C32H34ClFN6O3S and a molecular weight of 637.18 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-1-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]thiourea
• PubChem CID: 154132809
• Molecular Formula: C32H34ClFN6O3S
• Molecular Weight: 637.18 g/mol
• Exact Mass: 636.21
• IUPAC Name: 1-(4-chlorophenyl)-1-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]thiourea
• SMILES: COc1cc2c(Oc3ccc(C=NN(C(N)=S)c4ccc(Cl)cc4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C32H34ClFN6O3S/c1-38-13-15-39(16-14-38)12-3-17-42-31-20-27-25(19-30(31)41-2)28(10-11-36-27)43-29-9-4-22(18-26(29)34)21-37-40(32(35)44)24-7-5-23(33)6-8-24/h4-11,18-21H,3,12-17H2,1-2H3,(H2,35,44)
• InChIKey: SYZWMOABKDTFQE-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 88.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.18
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
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-(4-chlorophenyl)-1-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]thiourea?

The IUPAC name of 1-(4-chlorophenyl)-1-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]thiourea (CID 154132809) is 1-(4-chlorophenyl)-1-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]thiourea.

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

The canonical SMILES for 1-(4-chlorophenyl)-1-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]thiourea is COc1cc2c(Oc3ccc(C=NN(C(N)=S)c4ccc(Cl)cc4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1.

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

The InChIKey is SYZWMOABKDTFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN6O3S/c1-38-13-15-39(16-14-38)12-3-17-42-31-20-27-25(19-30(31)41-2)28(10-11-36-27)43-29-9-4-22(18-26(29)34)21-37-40(32(35)44)24-7-5-23(33)6-8-24/h4-11,18-21H,3,12-17H2,1-2H3,(H2,35,44).

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

1-(4-chlorophenyl)-1-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]thiourea has a molecular weight of 637.18 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-1-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 154132809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).