ethane;(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine

C28H38N4S — CID 164589955

About ethane;(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine

ethane;(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine (PubChem CID 164589955) has the molecular formula C28H38N4S and a molecular weight of 462.71 g/mol. Its IUPAC name is ethane;(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine.

Molecular Properties

• Compound Name: ethane;(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine
• PubChem CID: 164589955
• Molecular Formula: C28H38N4S
• Molecular Weight: 462.71 g/mol
• Exact Mass: 462.28
• IUPAC Name: ethane;(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine
• SMILES: C=C(NCc1ccc(C)s1)c1cccc(N/C(N)=C/C=C(\N)c2ccccc2)c1.CC.CC
• InChI: InChI=1S/C24H26N4S.2C2H6/c1-17-11-12-22(29-17)16-27-18(2)20-9-6-10-21(15-20)28-24(26)14-13-23(25)19-7-4-3-5-8-19;2*1-2/h3-15,27-28H,2,16,25-26H2,1H3;2*1-2H3/b23-13-,24-14+
• InChIKey: NEQFPDPYGIHDSW-ZXGXIZAXSA-N
• XLogP: 7.08
• TPSA: 76.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.71
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine?

The IUPAC name of ethane;(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine (CID 164589955) is ethane;(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine.

What is the SMILES notation for ethane;(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine?

The canonical SMILES for ethane;(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine is C=C(NCc1ccc(C)s1)c1cccc(N/C(N)=C/C=C(\N)c2ccccc2)c1.CC.CC.

What is the InChIKey of ethane;(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine?

The InChIKey is NEQFPDPYGIHDSW-ZXGXIZAXSA-N. The full InChI is InChI=1S/C24H26N4S.2C2H6/c1-17-11-12-22(29-17)16-27-18(2)20-9-6-10-21(15-20)28-24(26)14-13-23(25)19-7-4-3-5-8-19;2*1-2/h3-15,27-28H,2,16,25-26H2,1H3;2*1-2H3/b23-13-,24-14+;;.

What are the key properties of ethane;(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine?

ethane;(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine has a molecular weight of 462.71 g/mol, XLogP of 7.08, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine is sourced from PubChem (CID 164589955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).