1-(5-methylthiophen-2-yl)-N-[[2,3,5,6-tetrafluoro-4-[[(5-methylthiophen-2-yl)methylideneamino]methyl]phenyl]methyl]methanimine

C20H16F4N2S2 — CID 139086693

About 1-(5-methylthiophen-2-yl)-N-[[2,3,5,6-tetrafluoro-4-[[(5-methylthiophen-2-yl)methylideneamino]methyl]phenyl]methyl]methanimine

1-(5-methylthiophen-2-yl)-N-[[2,3,5,6-tetrafluoro-4-[[(5-methylthiophen-2-yl)methylideneamino]methyl]phenyl]methyl]methanimine (PubChem CID 139086693) has the molecular formula C20H16F4N2S2 and a molecular weight of 424.49 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)-N-[[2,3,5,6-tetrafluoro-4-[[(5-methylthiophen-2-yl)methylideneamino]methyl]phenyl]methyl]methanimine.

Molecular Properties

• Compound Name: 1-(5-methylthiophen-2-yl)-N-[[2,3,5,6-tetrafluoro-4-[[(5-methylthiophen-2-yl)methylideneamino]methyl]phenyl]methyl]methanimine
• PubChem CID: 139086693
• Molecular Formula: C20H16F4N2S2
• Molecular Weight: 424.49 g/mol
• Exact Mass: 424.07
• IUPAC Name: 1-(5-methylthiophen-2-yl)-N-[[2,3,5,6-tetrafluoro-4-[[(5-methylthiophen-2-yl)methylideneamino]methyl]phenyl]methyl]methanimine
• SMILES: Cc1ccc(/C=N/Cc2c(F)c(F)c(C/N=C/c3ccc(C)s3)c(F)c2F)s1
• InChI: InChI=1S/C20H16F4N2S2/c1-11-3-5-13(27-11)7-25-9-15-17(21)19(23)16(20(24)18(15)22)10-26-8-14-6-4-12(2)28-14/h3-8H,9-10H2,1-2H3/b25-7+,26-8+
• InChIKey: NSCRAPCJRMJIAM-CFMYDQSQSA-N
• XLogP: 6.22
• TPSA: 24.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.49
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)-N-[[2,3,5,6-tetrafluoro-4-[[(5-methylthiophen-2-yl)methylideneamino]methyl]phenyl]methyl]methanimine?

The IUPAC name of 1-(5-methylthiophen-2-yl)-N-[[2,3,5,6-tetrafluoro-4-[[(5-methylthiophen-2-yl)methylideneamino]methyl]phenyl]methyl]methanimine (CID 139086693) is 1-(5-methylthiophen-2-yl)-N-[[2,3,5,6-tetrafluoro-4-[[(5-methylthiophen-2-yl)methylideneamino]methyl]phenyl]methyl]methanimine.

What is the SMILES notation for 1-(5-methylthiophen-2-yl)-N-[[2,3,5,6-tetrafluoro-4-[[(5-methylthiophen-2-yl)methylideneamino]methyl]phenyl]methyl]methanimine?

The canonical SMILES for 1-(5-methylthiophen-2-yl)-N-[[2,3,5,6-tetrafluoro-4-[[(5-methylthiophen-2-yl)methylideneamino]methyl]phenyl]methyl]methanimine is Cc1ccc(/C=N/Cc2c(F)c(F)c(C/N=C/c3ccc(C)s3)c(F)c2F)s1.

What is the InChIKey of 1-(5-methylthiophen-2-yl)-N-[[2,3,5,6-tetrafluoro-4-[[(5-methylthiophen-2-yl)methylideneamino]methyl]phenyl]methyl]methanimine?

The InChIKey is NSCRAPCJRMJIAM-CFMYDQSQSA-N. The full InChI is InChI=1S/C20H16F4N2S2/c1-11-3-5-13(27-11)7-25-9-15-17(21)19(23)16(20(24)18(15)22)10-26-8-14-6-4-12(2)28-14/h3-8H,9-10H2,1-2H3/b25-7+,26-8+.

What are the key properties of 1-(5-methylthiophen-2-yl)-N-[[2,3,5,6-tetrafluoro-4-[[(5-methylthiophen-2-yl)methylideneamino]methyl]phenyl]methyl]methanimine?

1-(5-methylthiophen-2-yl)-N-[[2,3,5,6-tetrafluoro-4-[[(5-methylthiophen-2-yl)methylideneamino]methyl]phenyl]methyl]methanimine has a molecular weight of 424.49 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-methylthiophen-2-yl)-N-[[2,3,5,6-tetrafluoro-4-[[(5-methylthiophen-2-yl)methylideneamino]methyl]phenyl]methyl]methanimine is sourced from PubChem (CID 139086693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).