2-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-1-phenylsulfanylguanidine

C26H20ClF3N4OS — CID 134227707

IUPAC2-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-1-phenylsulfanylguanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(OC(F)(F)F)cc2)c(-c2ccc(Cl)cc2)c1)NSc1ccccc1
InChIInChI=1S/C26H20ClF3N4OS/c27-20-10-6-18(7-11-20)23-14-17(16-33-25(31)34-36-22-4-2-1-3-5-22)15-32-24(23)19-8-12-21(13-9-19)35-26(28,29)30/h1-15H,16H2,(H3,31,33,34)
InChIKeyYFLYSPSRLJVGTQ-UHFFFAOYSA-N
MW528.99 g/mol
LogP7.08
Rot. Bonds7

About 2-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-1-phenylsulfanylguanidine

2-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-1-phenylsulfanylguanidine (PubChem CID 134227707) has the molecular formula C26H20ClF3N4OS and a molecular weight of 528.99 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-1-phenylsulfanylguanidine.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-1-phenylsulfanylguanidine
PubChem CID134227707
Molecular FormulaC26H20ClF3N4OS
Molecular Weight528.99 g/mol
Exact Mass528.10
IUPAC Name2-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-1-phenylsulfanylguanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(OC(F)(F)F)cc2)c(-c2ccc(Cl)cc2)c1)NSc1ccccc1
InChIInChI=1S/C26H20ClF3N4OS/c27-20-10-6-18(7-11-20)23-14-17(16-33-25(31)34-36-22-4-2-1-3-5-22)15-32-24(23)19-8-12-21(13-9-19)35-26(28,29)30/h1-15H,16H2,(H3,31,33,34)
InChIKeyYFLYSPSRLJVGTQ-UHFFFAOYSA-N
XLogP7.08
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.99
LogP ≤ 57.08
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(amino(((5-(4-chlorophenyl)-6-(4-(trifluoromethoxy)phenyl)pyridin-3-yl)methyl)amino)methylene)benzenesulfonamide
CID 134227665
N-(amino(((6-(4-chlorophenyl)-5-(4-(trifluoromethoxy)phenyl)pyridin-3-yl)methyl)amino)methylene)benzenesulfonamide
CID 134228127
N-(amino(((5,6-bis(4-chlorophenyl)pyridin-3-yl)methyl)amino)methylene)-3-ethoxybenzenesulfonamide
CID 134227601
N-(amino(((5,6-bis(4-chlorophenyl)pyridin-3-yl)methyl)amino)methylene)-2-methoxybenzenesulfonamide
CID 134227638
N-(amino(((5,6-bis(4-chlorophenyl)pyridin-3-yl)methyl)amino)methylene)-3-methoxybenzenesulfonamide
CID 134227737
N-(amino(((5,6-bis(4-chlorophenyl)-2-methoxypyridin-3-yl)methyl)amino)methylene)benzenesulfonamide
CID 134227813
N-(amino(((6-(4-chlorophenyl)-5-(4-isopropoxyphenyl)pyridin-3-yl)methyl)amino)methylene)benzenesulfonamide
CID 134227610
N-(amino(((6-(4-chlorophenyl)-5-(4-hydroxyphenyl)pyridin-3-yl)methyl)amino)methylene)benzenesulfonamide Hydrochloride
CID 134227971
N-(amino(((5-(4-chlorophenyl)-6-(4-hydroxyphenyl)pyridin-3-yl)methyl)amino)methylene)benzenesulfonamide Hydrochloride
CID 137313426
1-[[5-(4-Chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2-methyl-3-phenylsulfanylguanidine
CID 134227595
tert-butyl N-[N-(benzenesulfonyl)-N'-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]pyridin-3-yl]methyl]carbamimidoyl]carbamate
CID 134227598
tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
CID 134227703

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-1-phenylsulfanylguanidine?
The IUPAC name of 2-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-1-phenylsulfanylguanidine (CID 134227707) is 2-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-1-phenylsulfanylguanidine.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-1-phenylsulfanylguanidine?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-1-phenylsulfanylguanidine is N/C(=N\Cc1cnc(-c2ccc(OC(F)(F)F)cc2)c(-c2ccc(Cl)cc2)c1)NSc1ccccc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-1-phenylsulfanylguanidine?
The InChIKey is YFLYSPSRLJVGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N4OS/c27-20-10-6-18(7-11-20)23-14-17(16-33-25(31)34-36-22-4-2-1-3-5-22)15-32-24(23)19-8-12-21(13-9-19)35-26(28,29)30/h1-15H,16H2,(H3,31,33,34).
What are the key properties of 2-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-1-phenylsulfanylguanidine?
2-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-1-phenylsulfanylguanidine has a molecular weight of 528.99 g/mol, XLogP of 7.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-1-phenylsulfanylguanidine is sourced from PubChem (CID 134227707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).