2-(2-chloro-5-methylsulfanylphenyl)-1-(3-fluorophenyl)-1-methylguanidine

C15H15ClFN3S — CID 10087585

IUPAC2-(2-chloro-5-methylsulfanylphenyl)-1-(3-fluorophenyl)-1-methylguanidine
SMILESCSc1ccc(Cl)c(/N=C(\N)N(C)c2cccc(F)c2)c1
InChIInChI=1S/C15H15ClFN3S/c1-20(11-5-3-4-10(17)8-11)15(18)19-14-9-12(21-2)6-7-13(14)16/h3-9H,1-2H3,(H2,18,19)
InChIKeyAMJCMQWRBDNERK-UHFFFAOYSA-N
MW323.82 g/mol
LogP4.28
Rot. Bonds3

About 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-fluorophenyl)-1-methylguanidine

2-(2-chloro-5-methylsulfanylphenyl)-1-(3-fluorophenyl)-1-methylguanidine (PubChem CID 10087585) has the molecular formula C15H15ClFN3S and a molecular weight of 323.82 g/mol. Its IUPAC name is 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-fluorophenyl)-1-methylguanidine.

Molecular Properties

Compound Name2-(2-chloro-5-methylsulfanylphenyl)-1-(3-fluorophenyl)-1-methylguanidine
PubChem CID10087585
Molecular FormulaC15H15ClFN3S
Molecular Weight323.82 g/mol
Exact Mass323.07
IUPAC Name2-(2-chloro-5-methylsulfanylphenyl)-1-(3-fluorophenyl)-1-methylguanidine
SMILESCSc1ccc(Cl)c(/N=C(\N)N(C)c2cccc(F)c2)c1
InChIInChI=1S/C15H15ClFN3S/c1-20(11-5-3-4-10(17)8-11)15(18)19-14-9-12(21-2)6-7-13(14)16/h3-9H,1-2H3,(H2,18,19)
InChIKeyAMJCMQWRBDNERK-UHFFFAOYSA-N
XLogP4.28
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cns 5161
CID 192711
Guanidine, N'-(2-chloro-5-(methylthio)phenyl)-N-methyl-N-(3-((R)-methylsulfinyl)phenyl)-
CID 9842186
2-(2-Chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine
CID 10664397
Guanidine, N-[4-[(4-chlorophenyl)thio]phenyl]-N'-ethyl-
CID 11381211
2-(2-Chloro-5-methylsulfanylphenyl)-1-(3-iodophenyl)-1-methylguanidine
CID 11743499
Fluorfenidine (18F)
CID 16005087
2-(2-Chloro-5-methylsulfanylphenyl)-1-(3,5-dimethylphenyl)-1-methylguanidine
CID 10359504
2-[2-chloro-5-((18F)fluoromethylsulfanyl)phenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine
CID 16005061
2-(2-Chloro-5-methylsulfinylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;hydrochloride
CID 45265608
2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-(111C)methylsulfanylphenyl)guanidine
CID 46880337
N''-(2-Chloro-5-methanesulfinyl-phenyl)-N-(3-methanesulfinyl-phenyl)-N-methyl-guanidine
CID 44364816
Cns-5788
CID 9907264

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-fluorophenyl)-1-methylguanidine?
The IUPAC name of 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-fluorophenyl)-1-methylguanidine (CID 10087585) is 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-fluorophenyl)-1-methylguanidine.
What is the SMILES notation for 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-fluorophenyl)-1-methylguanidine?
The canonical SMILES for 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-fluorophenyl)-1-methylguanidine is CSc1ccc(Cl)c(/N=C(\N)N(C)c2cccc(F)c2)c1.
What is the InChIKey of 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-fluorophenyl)-1-methylguanidine?
The InChIKey is AMJCMQWRBDNERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3S/c1-20(11-5-3-4-10(17)8-11)15(18)19-14-9-12(21-2)6-7-13(14)16/h3-9H,1-2H3,(H2,18,19).
What are the key properties of 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-fluorophenyl)-1-methylguanidine?
2-(2-chloro-5-methylsulfanylphenyl)-1-(3-fluorophenyl)-1-methylguanidine has a molecular weight of 323.82 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylsulfanylphenyl)-1-(3-fluorophenyl)-1-methylguanidine is sourced from PubChem (CID 10087585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).