4-[4-(fluoromethyl)-4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile

C19H15FIN3OS — CID 15952992

IUPAC4-[4-(fluoromethyl)-4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile
SMILESCc1ccc(N2C(=S)N(c3ccc(C#N)c(I)c3)C(=O)C2(C)CF)cc1
InChIInChI=1S/C19H15FIN3OS/c1-12-3-6-14(7-4-12)24-18(26)23(17(25)19(24,2)11-20)15-8-5-13(10-22)16(21)9-15/h3-9H,11H2,1-2H3
InChIKeyASTYYABLJJLTNS-UHFFFAOYSA-N
MW479.32 g/mol
LogP4.34
Rot. Bonds3

About 4-[4-(fluoromethyl)-4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile

4-[4-(fluoromethyl)-4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile (PubChem CID 15952992) has the molecular formula C19H15FIN3OS and a molecular weight of 479.32 g/mol. Its IUPAC name is 4-[4-(fluoromethyl)-4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile.

Molecular Properties

Compound Name4-[4-(fluoromethyl)-4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile
PubChem CID15952992
Molecular FormulaC19H15FIN3OS
Molecular Weight479.32 g/mol
Exact Mass479.00
IUPAC Name4-[4-(fluoromethyl)-4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile
SMILESCc1ccc(N2C(=S)N(c3ccc(C#N)c(I)c3)C(=O)C2(C)CF)cc1
InChIInChI=1S/C19H15FIN3OS/c1-12-3-6-14(7-4-12)24-18(26)23(17(25)19(24,2)11-20)15-8-5-13(10-22)16(21)9-15/h3-9H,11H2,1-2H3
InChIKeyASTYYABLJJLTNS-UHFFFAOYSA-N
XLogP4.34
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713
4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 15952779
4-[(5R)-3-(4-cyano-3-methylphenyl)-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoic acid
CID 129110724
4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate
CID 169195015
4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 163929795
4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 102002891
4-[8-amino-1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 162554378
4-(4,4-dimethyl-3-octyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 91195000
2-chloro-4-[4,4-dimethyl-5-oxo-3-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 170669690
4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-(4-sulfanylphenyl)imidazolidin-1-yl]-3-fluoro-2-iodobenzonitrile
CID 88857125
4-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile
CID 146597903
ethyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
CID 129131554

Frequently Asked Questions

What is the IUPAC name of 4-[4-(fluoromethyl)-4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile?
The IUPAC name of 4-[4-(fluoromethyl)-4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile (CID 15952992) is 4-[4-(fluoromethyl)-4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile.
What is the SMILES notation for 4-[4-(fluoromethyl)-4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile?
The canonical SMILES for 4-[4-(fluoromethyl)-4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile is Cc1ccc(N2C(=S)N(c3ccc(C#N)c(I)c3)C(=O)C2(C)CF)cc1.
What is the InChIKey of 4-[4-(fluoromethyl)-4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile?
The InChIKey is ASTYYABLJJLTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FIN3OS/c1-12-3-6-14(7-4-12)24-18(26)23(17(25)19(24,2)11-20)15-8-5-13(10-22)16(21)9-15/h3-9H,11H2,1-2H3.
What are the key properties of 4-[4-(fluoromethyl)-4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile?
4-[4-(fluoromethyl)-4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile has a molecular weight of 479.32 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(fluoromethyl)-4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile is sourced from PubChem (CID 15952992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).