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

C15H13ClF3N3S2 — CID 70792119

IUPACN'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]methanimidamide
SMILESC=c1scc(Cl)/c1=C(/N=CN)NCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H13ClF3N3S2/c1-9-13(12(16)7-23-9)14(22-8-20)21-6-10-2-4-11(5-3-10)24-15(17,18)19/h2-5,7-8,21H,1,6H2,(H2,20,22)/b14-13+
InChIKeyBIRYKHXFTMCKFX-BUHFOSPRSA-N
MW391.87 g/mol
LogP3.27
Rot. Bonds5

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

N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]methanimidamide (PubChem CID 70792119) has the molecular formula C15H13ClF3N3S2 and a molecular weight of 391.87 g/mol. Its IUPAC name is N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]methanimidamide.

Molecular Properties

Compound NameN'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]methanimidamide
PubChem CID70792119
Molecular FormulaC15H13ClF3N3S2
Molecular Weight391.87 g/mol
Exact Mass391.02
IUPAC NameN'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]methanimidamide
SMILESC=c1scc(Cl)/c1=C(/N=CN)NCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H13ClF3N3S2/c1-9-13(12(16)7-23-9)14(22-8-20)21-6-10-2-4-11(5-3-10)24-15(17,18)19/h2-5,7-8,21H,1,6H2,(H2,20,22)/b14-13+
InChIKeyBIRYKHXFTMCKFX-BUHFOSPRSA-N
XLogP3.27
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 53.27
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)-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]methanimidamide?
The IUPAC name of N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]methanimidamide (CID 70792119) is N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]methanimidamide.
What is the SMILES notation for N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]methanimidamide?
The canonical SMILES for N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]methanimidamide is C=c1scc(Cl)/c1=C(/N=CN)NCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]methanimidamide?
The InChIKey is BIRYKHXFTMCKFX-BUHFOSPRSA-N. The full InChI is InChI=1S/C15H13ClF3N3S2/c1-9-13(12(16)7-23-9)14(22-8-20)21-6-10-2-4-11(5-3-10)24-15(17,18)19/h2-5,7-8,21H,1,6H2,(H2,20,22)/b14-13+.
What are the key properties of N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]methanimidamide?
N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]methanimidamide has a molecular weight of 391.87 g/mol, XLogP of 3.27, 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)-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]methanimidamide is sourced from PubChem (CID 70792119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).