2-[2-chloro-5-(2-(18F)fluoroethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide;2-[2-chloro-5-((18F)fluoromethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide

C35H38Cl2F2N4S4 — CID 158949975

IUPAC2-[2-chloro-5-(2-(18F)fluoroethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide;2-[2-chloro-5-((18F)fluoromethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide
SMILES[H]/N=C(/Cc1cc(SCC[18F])ccc1Cl)N(C)c1cccc(SC)c1.[H]/N=C(/Cc1cc(SC[18F])ccc1Cl)N(C)c1cccc(SC)c1
InChIInChI=1S/C18H20ClFN2S2.C17H18ClFN2S2/c1-22(14-4-3-5-15(12-14)23-2)18(21)11-13-10-16(24-9-8-20)6-7-17(13)19;1-21(13-4-3-5-14(10-13)22-2)17(20)9-12-8-15(23-11-19)6-7-16(12)18/h3-7,10,12,21H,8-9,11H2,1-2H3;3-8,10,20H,9,11H2,1-2H3/b21-18-;20-17-/i20-1;19-1
InChIKeyJLHLNMBODYDOBB-STKPXZTASA-N
MW749.89 g/mol
LogP11.52
Rot. Bonds13

About 2-[2-chloro-5-(2-(18F)fluoroethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide;2-[2-chloro-5-((18F)fluoromethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide

2-[2-chloro-5-(2-(18F)fluoroethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide;2-[2-chloro-5-((18F)fluoromethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide (PubChem CID 158949975) has the molecular formula C35H38Cl2F2N4S4 and a molecular weight of 749.89 g/mol. Its IUPAC name is 2-[2-chloro-5-(2-(18F)fluoroethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide;2-[2-chloro-5-((18F)fluoromethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide.

Molecular Properties

Compound Name2-[2-chloro-5-(2-(18F)fluoroethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide;2-[2-chloro-5-((18F)fluoromethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide
PubChem CID158949975
Molecular FormulaC35H38Cl2F2N4S4
Molecular Weight749.89 g/mol
Exact Mass748.14
IUPAC Name2-[2-chloro-5-(2-(18F)fluoroethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide;2-[2-chloro-5-((18F)fluoromethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide
SMILES[H]/N=C(/Cc1cc(SCC[18F])ccc1Cl)N(C)c1cccc(SC)c1.[H]/N=C(/Cc1cc(SC[18F])ccc1Cl)N(C)c1cccc(SC)c1
InChIInChI=1S/C18H20ClFN2S2.C17H18ClFN2S2/c1-22(14-4-3-5-15(12-14)23-2)18(21)11-13-10-16(24-9-8-20)6-7-17(13)19;1-21(13-4-3-5-14(10-13)22-2)17(20)9-12-8-15(23-11-19)6-7-16(12)18/h3-7,10,12,21H,8-9,11H2,1-2H3;3-8,10,20H,9,11H2,1-2H3/b21-18-;20-17-/i20-1;19-1
InChIKeyJLHLNMBODYDOBB-STKPXZTASA-N
XLogP11.52
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.89
LogP ≤ 511.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[2-chloro-5-(2-(18F)fluoroethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide;2-[2-chloro-5-((18F)fluoromethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide?
The IUPAC name of 2-[2-chloro-5-(2-(18F)fluoroethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide;2-[2-chloro-5-((18F)fluoromethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide (CID 158949975) is 2-[2-chloro-5-(2-(18F)fluoroethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide;2-[2-chloro-5-((18F)fluoromethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide.
What is the SMILES notation for 2-[2-chloro-5-(2-(18F)fluoroethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide;2-[2-chloro-5-((18F)fluoromethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide?
The canonical SMILES for 2-[2-chloro-5-(2-(18F)fluoroethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide;2-[2-chloro-5-((18F)fluoromethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide is [H]/N=C(/Cc1cc(SCC[18F])ccc1Cl)N(C)c1cccc(SC)c1.[H]/N=C(/Cc1cc(SC[18F])ccc1Cl)N(C)c1cccc(SC)c1.
What is the InChIKey of 2-[2-chloro-5-(2-(18F)fluoroethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide;2-[2-chloro-5-((18F)fluoromethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide?
The InChIKey is JLHLNMBODYDOBB-STKPXZTASA-N. The full InChI is InChI=1S/C18H20ClFN2S2.C17H18ClFN2S2/c1-22(14-4-3-5-15(12-14)23-2)18(21)11-13-10-16(24-9-8-20)6-7-17(13)19;1-21(13-4-3-5-14(10-13)22-2)17(20)9-12-8-15(23-11-19)6-7-16(12)18/h3-7,10,12,21H,8-9,11H2,1-2H3;3-8,10,20H,9,11H2,1-2H3/b21-18-;20-17-/i20-1;19-1.
What are the key properties of 2-[2-chloro-5-(2-(18F)fluoroethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide;2-[2-chloro-5-((18F)fluoromethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide?
2-[2-chloro-5-(2-(18F)fluoroethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide;2-[2-chloro-5-((18F)fluoromethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide has a molecular weight of 749.89 g/mol, XLogP of 11.52, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(2-(18F)fluoroethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide;2-[2-chloro-5-((18F)fluoromethylsulfanyl)phenyl]-N-methyl-N-(3-methylsulfanylphenyl)ethanimidamide is sourced from PubChem (CID 158949975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).