2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine

C26H22ClFN4OS — CID 134227840

IUPAC2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine
SMILESCOc1ccc(-c2cc(C/N=C(\N)NSc3ccccc3)cnc2-c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C26H22ClFN4OS/c1-33-24-12-9-19(14-23(24)28)22-13-17(15-30-25(22)18-7-10-20(27)11-8-18)16-31-26(29)32-34-21-5-3-2-4-6-21/h2-15H,16H2,1H3,(H3,29,31,32)
InChIKeyDZHYWBICQIEFEL-UHFFFAOYSA-N
MW493.01 g/mol
LogP6.33
Rot. Bonds7

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

2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine (PubChem CID 134227840) has the molecular formula C26H22ClFN4OS and a molecular weight of 493.01 g/mol. Its IUPAC name is 2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine.

Molecular Properties

Compound Name2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine
PubChem CID134227840
Molecular FormulaC26H22ClFN4OS
Molecular Weight493.01 g/mol
Exact Mass492.12
IUPAC Name2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine
SMILESCOc1ccc(-c2cc(C/N=C(\N)NSc3ccccc3)cnc2-c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C26H22ClFN4OS/c1-33-24-12-9-19(14-23(24)28)22-13-17(15-30-25(22)18-7-10-20(27)11-8-18)16-31-26(29)32-34-21-5-3-2-4-6-21/h2-15H,16H2,1H3,(H3,29,31,32)
InChIKeyDZHYWBICQIEFEL-UHFFFAOYSA-N
XLogP6.33
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.01
LogP ≤ 56.33
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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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine?
The IUPAC name of 2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine (CID 134227840) is 2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine.
What is the SMILES notation for 2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine?
The canonical SMILES for 2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine is COc1ccc(-c2cc(C/N=C(\N)NSc3ccccc3)cnc2-c2ccc(Cl)cc2)cc1F.
What is the InChIKey of 2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine?
The InChIKey is DZHYWBICQIEFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4OS/c1-33-24-12-9-19(14-23(24)28)22-13-17(15-30-25(22)18-7-10-20(27)11-8-18)16-31-26(29)32-34-21-5-3-2-4-6-21/h2-15H,16H2,1H3,(H3,29,31,32).
What are the key properties of 2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine?
2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine has a molecular weight of 493.01 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine is sourced from PubChem (CID 134227840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).