4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-imino-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide

C19H16F3N5O2S2 — CID 163606160

IUPAC4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-imino-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide
SMILES[H]/N=C1/N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(c2ccc(S(N)(=O)=O)cc2)C1(C)C
InChIInChI=1S/C19H16F3N5O2S2/c1-18(2)16(24)26(13-4-3-11(10-23)15(9-13)19(20,21)22)17(30)27(18)12-5-7-14(8-6-12)31(25,28)29/h3-9,24H,1-2H3,(H2,25,28,29)/b24-16+
InChIKeyHBYYPAWZWBNWHM-LFVJCYFKSA-N
MW467.50 g/mol
LogP3.59
Rot. Bonds3

About 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-imino-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-imino-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide (PubChem CID 163606160) has the molecular formula C19H16F3N5O2S2 and a molecular weight of 467.50 g/mol. Its IUPAC name is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-imino-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-imino-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide
PubChem CID163606160
Molecular FormulaC19H16F3N5O2S2
Molecular Weight467.50 g/mol
Exact Mass467.07
IUPAC Name4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-imino-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide
SMILES[H]/N=C1/N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(c2ccc(S(N)(=O)=O)cc2)C1(C)C
InChIInChI=1S/C19H16F3N5O2S2/c1-18(2)16(24)26(13-4-3-11(10-23)15(9-13)19(20,21)22)17(30)27(18)12-5-7-14(8-6-12)31(25,28)29/h3-9,24H,1-2H3,(H2,25,28,29)/b24-16+
InChIKeyHBYYPAWZWBNWHM-LFVJCYFKSA-N
XLogP3.59
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-imino-4,4-dimethyl-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 54037240
4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 15952779
4-[3-(3-hydroxypropyl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22116936
4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713
4-[3-(3,5-difluoro-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122423130
CID 88850040
CID 88850040
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-(3-aminooxiran-2-yl)-3-fluorophenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 163670791
4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 163929795
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[3-[4-(4-hydroxybutoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169195282
4-[3-(2-amino-1,2-dihydropyridin-5-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 143197583

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-imino-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-imino-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide (CID 163606160) is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-imino-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-imino-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-imino-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide is [H]/N=C1/N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(c2ccc(S(N)(=O)=O)cc2)C1(C)C.
What is the InChIKey of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-imino-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide?
The InChIKey is HBYYPAWZWBNWHM-LFVJCYFKSA-N. The full InChI is InChI=1S/C19H16F3N5O2S2/c1-18(2)16(24)26(13-4-3-11(10-23)15(9-13)19(20,21)22)17(30)27(18)12-5-7-14(8-6-12)31(25,28)29/h3-9,24H,1-2H3,(H2,25,28,29)/b24-16+.
What are the key properties of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-imino-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide?
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-imino-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide has a molecular weight of 467.50 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-imino-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 163606160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).