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

C24H22FNS2 — CID 59498103

IUPAC(4-methylphenyl) 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate
SMILESCC(=CSc1ccc(F)cc1)/C(=N\c1ccc(C)cc1)Sc1ccc(C)cc1
InChIInChI=1S/C24H22FNS2/c1-17-4-10-21(11-5-17)26-24(28-23-12-6-18(2)7-13-23)19(3)16-27-22-14-8-20(25)9-15-22/h4-16H,1-3H3/b19-16?,26-24+
InChIKeyVCJRCSMFZRITSL-GCGKPYTKSA-N
MW407.58 g/mol
LogP7.96
Rot. Bonds5

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

(4-methylphenyl) 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate (PubChem CID 59498103) has the molecular formula C24H22FNS2 and a molecular weight of 407.58 g/mol. Its IUPAC name is (4-methylphenyl) 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate.

Molecular Properties

Compound Name(4-methylphenyl) 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate
PubChem CID59498103
Molecular FormulaC24H22FNS2
Molecular Weight407.58 g/mol
Exact Mass407.12
IUPAC Name(4-methylphenyl) 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate
SMILESCC(=CSc1ccc(F)cc1)/C(=N\c1ccc(C)cc1)Sc1ccc(C)cc1
InChIInChI=1S/C24H22FNS2/c1-17-4-10-21(11-5-17)26-24(28-23-12-6-18(2)7-13-23)19(3)16-27-22-14-8-20(25)9-15-22/h4-16H,1-3H3/b19-16?,26-24+
InChIKeyVCJRCSMFZRITSL-GCGKPYTKSA-N
XLogP7.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 57.96
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

phenyl 1-phenylselanyl-N-[4-(trifluoromethyl)phenyl]methanimidothioate
CID 16102199
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2-(4-Fluorophenyl)-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
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(2S,3R)-4-methylsulfanyl-2,3-diphenyl-2,3-dihydro-1,5-benzothiazepine
CID 12716371
2-(4-Fluorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
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4-Fluoro-n-(4-methylthiobenzylidene)aniline
CID 11053924
[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
2,3-dihydro-1H-inden-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579751
cyclopentylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579758

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate?
The IUPAC name of (4-methylphenyl) 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate (CID 59498103) is (4-methylphenyl) 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate.
What is the SMILES notation for (4-methylphenyl) 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate?
The canonical SMILES for (4-methylphenyl) 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate is CC(=CSc1ccc(F)cc1)/C(=N\c1ccc(C)cc1)Sc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl) 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate?
The InChIKey is VCJRCSMFZRITSL-GCGKPYTKSA-N. The full InChI is InChI=1S/C24H22FNS2/c1-17-4-10-21(11-5-17)26-24(28-23-12-6-18(2)7-13-23)19(3)16-27-22-14-8-20(25)9-15-22/h4-16H,1-3H3/b19-16?,26-24+.
What are the key properties of (4-methylphenyl) 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate?
(4-methylphenyl) 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate has a molecular weight of 407.58 g/mol, XLogP of 7.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 3-(4-fluorophenyl)sulfanyl-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate is sourced from PubChem (CID 59498103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).