phenyl 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate

C23H20FNS2 — CID 59498280

IUPACphenyl 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate
SMILESCC(=CSc1ccc(F)cc1)/C(=N/c1ccc(C)cc1)Sc1ccccc1
InChIInChI=1S/C23H20FNS2/c1-17-8-12-20(13-9-17)25-23(27-22-6-4-3-5-7-22)18(2)16-26-21-14-10-19(24)11-15-21/h3-16H,1-2H3/b18-16?,25-23-
InChIKeyCIGURJMSWJWMEU-YOSDXFOVSA-N
MW393.55 g/mol
LogP7.65
Rot. Bonds5

About phenyl 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate

phenyl 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate (PubChem CID 59498280) has the molecular formula C23H20FNS2 and a molecular weight of 393.55 g/mol. Its IUPAC name is phenyl 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate.

Molecular Properties

Compound Namephenyl 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate
PubChem CID59498280
Molecular FormulaC23H20FNS2
Molecular Weight393.55 g/mol
Exact Mass393.10
IUPAC Namephenyl 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate
SMILESCC(=CSc1ccc(F)cc1)/C(=N/c1ccc(C)cc1)Sc1ccccc1
InChIInChI=1S/C23H20FNS2/c1-17-8-12-20(13-9-17)25-23(27-22-6-4-3-5-7-22)18(2)16-26-21-14-10-19(24)11-15-21/h3-16H,1-2H3/b18-16?,25-23-
InChIKeyCIGURJMSWJWMEU-YOSDXFOVSA-N
XLogP7.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2,4-Diphenyl-2,3-dihydro-1,5-benzothiazepine
CID 611171
3-(4-fluorophenyl)-2H-1,4-benzothiazine
CID 44568430
phenyl 1-phenylselanyl-N-[4-(trifluoromethyl)phenyl]methanimidothioate
CID 16102199
2-(4-Fluorophenyl)-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 139217277
7-methyl-2,3-diphenyl-2H-1,4-benzothiazine
CID 11738574
(2S,3R)-4-methylsulfanyl-2,3-diphenyl-2,3-dihydro-1,5-benzothiazepine
CID 12716371
4-(4-Fluorophenyl)-2-methyl-2,3-dihydro-1,5-benzothiazepine
CID 615342
2-(4-Fluorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 16069733
[2-fluoro-4-[(E)-2-[4-[(E)-2-(3-fluoro-4-isothiocyanatophenyl)ethenyl]phenyl]ethenyl]phenyl] thiocyanate
CID 20588892
N-(3-fluoro-5-methylsulfanylphenyl)-1,1-diphenylmethanimine
CID 22031851
Benzhydrylidene-(2-fluoro-5-methylsulfanylphenyl)-amine
CID 22031902
ethyl N-phenyl-4-fluorobenzenecarboximidothioate
CID 58426406

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate?
The IUPAC name of phenyl 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate (CID 59498280) is phenyl 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate.
What is the SMILES notation for phenyl 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate?
The canonical SMILES for phenyl 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate is CC(=CSc1ccc(F)cc1)/C(=N/c1ccc(C)cc1)Sc1ccccc1.
What is the InChIKey of phenyl 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate?
The InChIKey is CIGURJMSWJWMEU-YOSDXFOVSA-N. The full InChI is InChI=1S/C23H20FNS2/c1-17-8-12-20(13-9-17)25-23(27-22-6-4-3-5-7-22)18(2)16-26-21-14-10-19(24)11-15-21/h3-16H,1-2H3/b18-16?,25-23-.
What are the key properties of phenyl 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate?
phenyl 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate has a molecular weight of 393.55 g/mol, XLogP of 7.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate is sourced from PubChem (CID 59498280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).