3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thian-2-imine

C19H18FNS2 — CID 75184761

IUPAC3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thian-2-imine
SMILESCc1ccc(/N=C2\SCCCC2=CSc2ccc(F)cc2)cc1
InChIInChI=1S/C19H18FNS2/c1-14-4-8-17(9-5-14)21-19-15(3-2-12-22-19)13-23-18-10-6-16(20)7-11-18/h4-11,13H,2-3,12H2,1H3/b15-13?,21-19-
InChIKeyBHGFUQCLLHJXPR-FJSDNQNBSA-N
MW343.49 g/mol
LogP6.37
Rot. Bonds3

About 3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thian-2-imine

3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thian-2-imine (PubChem CID 75184761) has the molecular formula C19H18FNS2 and a molecular weight of 343.49 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thian-2-imine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thian-2-imine
PubChem CID75184761
Molecular FormulaC19H18FNS2
Molecular Weight343.49 g/mol
Exact Mass343.09
IUPAC Name3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thian-2-imine
SMILESCc1ccc(/N=C2\SCCCC2=CSc2ccc(F)cc2)cc1
InChIInChI=1S/C19H18FNS2/c1-14-4-8-17(9-5-14)21-19-15(3-2-12-22-19)13-23-18-10-6-16(20)7-11-18/h4-11,13H,2-3,12H2,1H3/b15-13?,21-19-
InChIKeyBHGFUQCLLHJXPR-FJSDNQNBSA-N
XLogP6.37
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.49
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-2H-1,4-benzothiazine
CID 44568430
4-{[(4-Fluorophenyl)sulfanyl]methyl}aniline
CID 4293259
2-Fluoro-4-(phenylsulfanylmethyl)aniline
CID 293438
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
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
cyclopentylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579758
cyclohexylmethyl N-(3-fluorophenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 58579759
(2-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579762
1-cyclohexylethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579765

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thian-2-imine?
The IUPAC name of 3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thian-2-imine (CID 75184761) is 3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thian-2-imine.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thian-2-imine?
The canonical SMILES for 3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thian-2-imine is Cc1ccc(/N=C2\SCCCC2=CSc2ccc(F)cc2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thian-2-imine?
The InChIKey is BHGFUQCLLHJXPR-FJSDNQNBSA-N. The full InChI is InChI=1S/C19H18FNS2/c1-14-4-8-17(9-5-14)21-19-15(3-2-12-22-19)13-23-18-10-6-16(20)7-11-18/h4-11,13H,2-3,12H2,1H3/b15-13?,21-19-.
What are the key properties of 3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thian-2-imine?
3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thian-2-imine has a molecular weight of 343.49 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)thian-2-imine is sourced from PubChem (CID 75184761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).