2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine

C28H27ClN4OS — CID 134227618

IUPAC2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine
SMILESCC(C)Oc1ccc(-c2cc(C/N=C(\N)NSc3ccccc3)cnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H27ClN4OS/c1-19(2)34-24-14-10-21(11-15-24)26-16-20(17-31-27(26)22-8-12-23(29)13-9-22)18-32-28(30)33-35-25-6-4-3-5-7-25/h3-17,19H,18H2,1-2H3,(H3,30,32,33)
InChIKeyVARLOWJTYLURKT-UHFFFAOYSA-N
MW503.07 g/mol
LogP6.97
Rot. Bonds8

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

2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine (PubChem CID 134227618) has the molecular formula C28H27ClN4OS and a molecular weight of 503.07 g/mol. Its IUPAC name is 2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine.

Molecular Properties

Compound Name2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine
PubChem CID134227618
Molecular FormulaC28H27ClN4OS
Molecular Weight503.07 g/mol
Exact Mass502.16
IUPAC Name2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine
SMILESCC(C)Oc1ccc(-c2cc(C/N=C(\N)NSc3ccccc3)cnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H27ClN4OS/c1-19(2)34-24-14-10-21(11-15-24)26-16-20(17-31-27(26)22-8-12-23(29)13-9-22)18-32-28(30)33-35-25-6-4-3-5-7-25/h3-17,19H,18H2,1-2H3,(H3,30,32,33)
InChIKeyVARLOWJTYLURKT-UHFFFAOYSA-N
XLogP6.97
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.07
LogP ≤ 56.97
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

1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine
CID 134227610
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfanylguanidine
CID 134228153
1-(benzenesulfonyl)-2-[[6-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine
CID 163472176
tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-phenyl-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
CID 134227688
tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
CID 134227703
1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine
CID 134228127
1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine
CID 137313426
tert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
CID 134228100
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-cyclopentylsulfonylguanidine
CID 134227711
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylguanidine
CID 134227830
tert-butyl N-[N'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate
CID 134228076
2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111024244

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine?
The IUPAC name of 2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine (CID 134227618) is 2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine.
What is the SMILES notation for 2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine?
The canonical SMILES for 2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine is CC(C)Oc1ccc(-c2cc(C/N=C(\N)NSc3ccccc3)cnc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine?
The InChIKey is VARLOWJTYLURKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4OS/c1-19(2)34-24-14-10-21(11-15-24)26-16-20(17-31-27(26)22-8-12-23(29)13-9-22)18-32-28(30)33-35-25-6-4-3-5-7-25/h3-17,19H,18H2,1-2H3,(H3,30,32,33).
What are the key properties of 2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine?
2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine has a molecular weight of 503.07 g/mol, XLogP of 6.97, 8 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-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine is sourced from PubChem (CID 134227618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).