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

C16H15ClF3N3S2 — CID 70792117

IUPACN'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide
SMILESC=c1scc(Cl)/c1=C(/N=CN)NC(C)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H15ClF3N3S2/c1-9(11-3-5-12(6-4-11)25-16(18,19)20)23-15(22-8-21)14-10(2)24-7-13(14)17/h3-9,23H,2H2,1H3,(H2,21,22)/b15-14-
InChIKeyHMIZLRTXDFTANS-PFONDFGASA-N
MW405.90 g/mol
LogP3.83
Rot. Bonds5

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

N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide (PubChem CID 70792117) has the molecular formula C16H15ClF3N3S2 and a molecular weight of 405.90 g/mol. Its IUPAC name is N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide.

Molecular Properties

Compound NameN'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide
PubChem CID70792117
Molecular FormulaC16H15ClF3N3S2
Molecular Weight405.90 g/mol
Exact Mass405.03
IUPAC NameN'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide
SMILESC=c1scc(Cl)/c1=C(/N=CN)NC(C)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H15ClF3N3S2/c1-9(11-3-5-12(6-4-11)25-16(18,19)20)23-15(22-8-21)14-10(2)24-7-13(14)17/h3-9,23H,2H2,1H3,(H2,21,22)/b15-14-
InChIKeyHMIZLRTXDFTANS-PFONDFGASA-N
XLogP3.83
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 53.83
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide?
The IUPAC name of N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide (CID 70792117) is N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide.
What is the SMILES notation for N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide?
The canonical SMILES for N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide is C=c1scc(Cl)/c1=C(/N=CN)NC(C)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide?
The InChIKey is HMIZLRTXDFTANS-PFONDFGASA-N. The full InChI is InChI=1S/C16H15ClF3N3S2/c1-9(11-3-5-12(6-4-11)25-16(18,19)20)23-15(22-8-21)14-10(2)24-7-13(14)17/h3-9,23H,2H2,1H3,(H2,21,22)/b15-14-.
What are the key properties of N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide?
N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide has a molecular weight of 405.90 g/mol, XLogP of 3.83, 5 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-(trifluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide is sourced from PubChem (CID 70792117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).