S-tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carbothioate

C23H24ClNOS — CID 102277371

IUPACS-tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carbothioate
SMILESCC1=C(C(=O)SC(C)(C)C)C(c2ccccc2)C=CN1c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClNOS/c1-16-21(22(26)27-23(2,3)4)20(17-8-6-5-7-9-17)14-15-25(16)19-12-10-18(24)11-13-19/h5-15,20H,1-4H3
InChIKeyJUNMRADRKHAFPA-UHFFFAOYSA-N
MW397.97 g/mol
LogP6.79
Rot. Bonds3

About S-tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carbothioate

S-tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carbothioate (PubChem CID 102277371) has the molecular formula C23H24ClNOS and a molecular weight of 397.97 g/mol. Its IUPAC name is S-tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carbothioate.

Molecular Properties

Compound NameS-tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carbothioate
PubChem CID102277371
Molecular FormulaC23H24ClNOS
Molecular Weight397.97 g/mol
Exact Mass397.13
IUPAC NameS-tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carbothioate
SMILESCC1=C(C(=O)SC(C)(C)C)C(c2ccccc2)C=CN1c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClNOS/c1-16-21(22(26)27-23(2,3)4)20(17-8-6-5-7-9-17)14-15-25(16)19-12-10-18(24)11-13-19/h5-15,20H,1-4H3
InChIKeyJUNMRADRKHAFPA-UHFFFAOYSA-N
XLogP6.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.97
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-1-(4-methylphenyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 102526319
ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate
CID 11808800
1-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108638973
ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate
CID 11739857
2-amino-1-(4-chlorophenyl)-5-formyl-4-phenyl-4H-pyridine-3-carboxamide
CID 101113379
(3R)-2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95656986
methyl 2-methyl-1-(2-methylpropyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 141114945
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11915068
1-(4-chlorophenyl)-3,4-diphenylpyrrolidine-2,5-dione
CID 71556473
ethyl 1-hexyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 102046008
ethyl 3-formyl-4-phenyl-4H-pyridine-1-carboxylate
CID 20741909
2-(4-tert-butylphenyl)-3-phenyl-1,3-dihydropyrazole
CID 150273975

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carbothioate?
The IUPAC name of S-tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carbothioate (CID 102277371) is S-tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carbothioate.
What is the SMILES notation for S-tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carbothioate?
The canonical SMILES for S-tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carbothioate is CC1=C(C(=O)SC(C)(C)C)C(c2ccccc2)C=CN1c1ccc(Cl)cc1.
What is the InChIKey of S-tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carbothioate?
The InChIKey is JUNMRADRKHAFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNOS/c1-16-21(22(26)27-23(2,3)4)20(17-8-6-5-7-9-17)14-15-25(16)19-12-10-18(24)11-13-19/h5-15,20H,1-4H3.
What are the key properties of S-tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carbothioate?
S-tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carbothioate has a molecular weight of 397.97 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carbothioate is sourced from PubChem (CID 102277371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).