4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C20H18F3N3OS — CID 163642921

IUPAC4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(S)N(c2ccc(O)cc2)C1(C)C
InChIInChI=1S/C20H18F3N3OS/c1-12-19(2,3)26(14-6-8-16(27)9-7-14)18(28)25(12)15-5-4-13(11-24)17(10-15)20(21,22)23/h4-10,18,27-28H,1H2,2-3H3
InChIKeyIFUWWQCCDXDSCZ-UHFFFAOYSA-N
MW405.45 g/mol
LogP5.11
Rot. Bonds2

About 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 163642921) has the molecular formula C20H18F3N3OS and a molecular weight of 405.45 g/mol. Its IUPAC name is 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID163642921
Molecular FormulaC20H18F3N3OS
Molecular Weight405.45 g/mol
Exact Mass405.11
IUPAC Name4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(S)N(c2ccc(O)cc2)C1(C)C
InChIInChI=1S/C20H18F3N3OS/c1-12-19(2,3)26(14-6-8-16(27)9-7-14)18(28)25(12)15-5-4-13(11-24)17(10-15)20(21,22)23/h4-10,18,27-28H,1H2,2-3H3
InChIKeyIFUWWQCCDXDSCZ-UHFFFAOYSA-N
XLogP5.11
TPSA50.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-hydroxyphenyl)-4,4-dimethyl-2,5-bis(sulfanyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 141297938
4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]butanoic acid
CID 141499093
4-[3-(4-hydroxyphenyl)-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 134374743
2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid
CID 141297952
6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoic acid
CID 156696092
4-[3-(2-ethyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 155091723
4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 67105642
4-[(4S,5S,6S,7R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90944588
4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992767
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid
CID 168865471
4-[3-cyclopentyl-4-(4-hydroxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59235272
4-[3-(3-ethyl-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;dihydrochloride
CID 162351145

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 163642921) is 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(S)N(c2ccc(O)cc2)C1(C)C.
What is the InChIKey of 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is IFUWWQCCDXDSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3OS/c1-12-19(2,3)26(14-6-8-16(27)9-7-14)18(28)25(12)15-5-4-13(11-24)17(10-15)20(21,22)23/h4-10,18,27-28H,1H2,2-3H3.
What are the key properties of 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 405.45 g/mol, XLogP of 5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 163642921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).