N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide

C17H17ClF3N3S2 — CID 70792114

About N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide

N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide (PubChem CID 70792114) has the molecular formula C17H17ClF3N3S2 and a molecular weight of 419.93 g/mol. Its IUPAC name is N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide.

Molecular Properties

• Compound Name: N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide
• PubChem CID: 70792114
• Molecular Formula: C17H17ClF3N3S2
• Molecular Weight: 419.93 g/mol
• Exact Mass: 419.05
• IUPAC Name: N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide
• SMILES: C=c1scc(Cl)/c1=C(/N=CN)NC(C)c1ccc(SCC(F)(F)F)cc1
• InChI: InChI=1S/C17H17ClF3N3S2/c1-10(12-3-5-13(6-4-12)26-8-17(19,20)21)24-16(23-9-22)15-11(2)25-7-14(15)18/h3-7,9-10,24H,2,8H2,1H3,(H2,22,23)/b16-15-
• InChIKey: RENVULTVCKONNT-NXVVXOECSA-N
• XLogP: 3.87
• TPSA: 50.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.93
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide?

The IUPAC name of N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide (CID 70792114) is N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide.

What is the SMILES notation for N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide?

The canonical SMILES for N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide is C=c1scc(Cl)/c1=C(/N=CN)NC(C)c1ccc(SCC(F)(F)F)cc1.

What is the InChIKey of N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide?

The InChIKey is RENVULTVCKONNT-NXVVXOECSA-N. The full InChI is InChI=1S/C17H17ClF3N3S2/c1-10(12-3-5-13(6-4-12)26-8-17(19,20)21)24-16(23-9-22)15-11(2)25-7-14(15)18/h3-7,9-10,24H,2,8H2,1H3,(H2,22,23)/b16-15-.

What are the key properties of N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide?

N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide has a molecular weight of 419.93 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide is sourced from PubChem (CID 70792114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).