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

C17H15ClF5N3S2 — CID 173475639

IUPACN'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide
SMILESC=c1scc(Cl)/c1=C(/N=CN)NC(C)c1ccc(SC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H15ClF5N3S2/c1-9(26-15(25-8-24)14-10(2)27-7-13(14)18)11-3-5-12(6-4-11)28-17(22,23)16(19,20)21/h3-9,26H,2H2,1H3,(H2,24,25)/b15-14-
InChIKeyXLHZUPMXWXCPMF-PFONDFGASA-N
MW455.91 g/mol
LogP4.46
Rot. Bonds6

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

N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide (PubChem CID 173475639) has the molecular formula C17H15ClF5N3S2 and a molecular weight of 455.91 g/mol. Its IUPAC name is N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide.

Molecular Properties

Compound NameN'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide
PubChem CID173475639
Molecular FormulaC17H15ClF5N3S2
Molecular Weight455.91 g/mol
Exact Mass455.03
IUPAC NameN'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide
SMILESC=c1scc(Cl)/c1=C(/N=CN)NC(C)c1ccc(SC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H15ClF5N3S2/c1-9(26-15(25-8-24)14-10(2)27-7-13(14)18)11-3-5-12(6-4-11)28-17(22,23)16(19,20)21/h3-9,26H,2H2,1H3,(H2,24,25)/b15-14-
InChIKeyXLHZUPMXWXCPMF-PFONDFGASA-N
XLogP4.46
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide
CID 70792114
N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(trifluoromethylsulfinyl)phenyl]ethylamino]methyl]methanimidamide
CID 70792115
N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide
CID 70792117
N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(difluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide
CID 70792118
N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]methanimidamide
CID 70792119
5-[4-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-1H-imidazol-2-amine
CID 79510234

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide?
The IUPAC name of N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide (CID 173475639) is N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide.
What is the SMILES notation for N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide?
The canonical SMILES for N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide is C=c1scc(Cl)/c1=C(/N=CN)NC(C)c1ccc(SC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide?
The InChIKey is XLHZUPMXWXCPMF-PFONDFGASA-N. The full InChI is InChI=1S/C17H15ClF5N3S2/c1-9(26-15(25-8-24)14-10(2)27-7-13(14)18)11-3-5-12(6-4-11)28-17(22,23)16(19,20)21/h3-9,26H,2H2,1H3,(H2,24,25)/b15-14-.
What are the key properties of N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide?
N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide has a molecular weight of 455.91 g/mol, XLogP of 4.46, 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-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide is sourced from PubChem (CID 173475639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).