2-[2-chloro-5-(2-fluoroethylsulfanyl)phenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine

C17H19ClFN3S2 — CID 54597266

IUPAC2-[2-chloro-5-(2-fluoroethylsulfanyl)phenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine
SMILESCSc1cccc(N(C)/C(N)=N/c2cc(SCCF)ccc2Cl)c1
InChIInChI=1S/C17H19ClFN3S2/c1-22(12-4-3-5-13(10-12)23-2)17(20)21-16-11-14(24-9-8-19)6-7-15(16)18/h3-7,10-11H,8-9H2,1-2H3,(H2,20,21)
InChIKeyZLUFXVJXYLAVEN-UHFFFAOYSA-N
MW383.95 g/mol
LogP5.21
Rot. Bonds6

About 2-[2-chloro-5-(2-fluoroethylsulfanyl)phenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine

2-[2-chloro-5-(2-fluoroethylsulfanyl)phenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine (PubChem CID 54597266) has the molecular formula C17H19ClFN3S2 and a molecular weight of 383.95 g/mol. Its IUPAC name is 2-[2-chloro-5-(2-fluoroethylsulfanyl)phenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-chloro-5-(2-fluoroethylsulfanyl)phenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine
PubChem CID54597266
Molecular FormulaC17H19ClFN3S2
Molecular Weight383.95 g/mol
Exact Mass383.07
IUPAC Name2-[2-chloro-5-(2-fluoroethylsulfanyl)phenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine
SMILESCSc1cccc(N(C)/C(N)=N/c2cc(SCCF)ccc2Cl)c1
InChIInChI=1S/C17H19ClFN3S2/c1-22(12-4-3-5-13(10-12)23-2)17(20)21-16-11-14(24-9-8-19)6-7-15(16)18/h3-7,10-11H,8-9H2,1-2H3,(H2,20,21)
InChIKeyZLUFXVJXYLAVEN-UHFFFAOYSA-N
XLogP5.21
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.95
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluoroethylsulfanyl)phenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
The IUPAC name of 2-[2-chloro-5-(2-fluoroethylsulfanyl)phenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine (CID 54597266) is 2-[2-chloro-5-(2-fluoroethylsulfanyl)phenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine.
What is the SMILES notation for 2-[2-chloro-5-(2-fluoroethylsulfanyl)phenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
The canonical SMILES for 2-[2-chloro-5-(2-fluoroethylsulfanyl)phenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine is CSc1cccc(N(C)/C(N)=N/c2cc(SCCF)ccc2Cl)c1.
What is the InChIKey of 2-[2-chloro-5-(2-fluoroethylsulfanyl)phenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
The InChIKey is ZLUFXVJXYLAVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3S2/c1-22(12-4-3-5-13(10-12)23-2)17(20)21-16-11-14(24-9-8-19)6-7-15(16)18/h3-7,10-11H,8-9H2,1-2H3,(H2,20,21).
What are the key properties of 2-[2-chloro-5-(2-fluoroethylsulfanyl)phenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
2-[2-chloro-5-(2-fluoroethylsulfanyl)phenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine has a molecular weight of 383.95 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(2-fluoroethylsulfanyl)phenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine is sourced from PubChem (CID 54597266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).