4-[3-(5-amino-4-chlorocyclohexa-1,5-dien-1-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C19H16ClF3N4OS — CID 143197562

IUPAC4-[3-(5-amino-4-chlorocyclohexa-1,5-dien-1-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C1=CCC(Cl)C(N)=C1
InChIInChI=1S/C19H16ClF3N4OS/c1-18(2)16(28)26(11-4-3-10(9-24)13(7-11)19(21,22)23)17(29)27(18)12-5-6-14(20)15(25)8-12/h3-5,7-8,14H,6,25H2,1-2H3
InChIKeyGSOAPZJGHRWZJG-UHFFFAOYSA-N
MW440.88 g/mol
LogP4.03
Rot. Bonds2

About 4-[3-(5-amino-4-chlorocyclohexa-1,5-dien-1-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-(5-amino-4-chlorocyclohexa-1,5-dien-1-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 143197562) has the molecular formula C19H16ClF3N4OS and a molecular weight of 440.88 g/mol. Its IUPAC name is 4-[3-(5-amino-4-chlorocyclohexa-1,5-dien-1-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-(5-amino-4-chlorocyclohexa-1,5-dien-1-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID143197562
Molecular FormulaC19H16ClF3N4OS
Molecular Weight440.88 g/mol
Exact Mass440.07
IUPAC Name4-[3-(5-amino-4-chlorocyclohexa-1,5-dien-1-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C1=CCC(Cl)C(N)=C1
InChIInChI=1S/C19H16ClF3N4OS/c1-18(2)16(28)26(11-4-3-10(9-24)13(7-11)19(21,22)23)17(29)27(18)12-5-6-14(20)15(25)8-12/h3-5,7-8,14H,6,25H2,1-2H3
InChIKeyGSOAPZJGHRWZJG-UHFFFAOYSA-N
XLogP4.03
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-amino-1,2-dihydropyridin-5-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 143197583
4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
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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
4-[3-[4-[(3S)-4-hydroxyoxolan-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 162619568
4-[3-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 118221653
4-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 74221108
oxetan-3-yl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
CID 174317514
N'-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butanediamide
CID 11642339
4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 163929795
ethyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
CID 129131554
4-[3-[4-[(1-cyanocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 74220786

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-amino-4-chlorocyclohexa-1,5-dien-1-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-(5-amino-4-chlorocyclohexa-1,5-dien-1-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 143197562) is 4-[3-(5-amino-4-chlorocyclohexa-1,5-dien-1-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-(5-amino-4-chlorocyclohexa-1,5-dien-1-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-(5-amino-4-chlorocyclohexa-1,5-dien-1-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C1=CCC(Cl)C(N)=C1.
What is the InChIKey of 4-[3-(5-amino-4-chlorocyclohexa-1,5-dien-1-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is GSOAPZJGHRWZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4OS/c1-18(2)16(28)26(11-4-3-10(9-24)13(7-11)19(21,22)23)17(29)27(18)12-5-6-14(20)15(25)8-12/h3-5,7-8,14H,6,25H2,1-2H3.
What are the key properties of 4-[3-(5-amino-4-chlorocyclohexa-1,5-dien-1-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-(5-amino-4-chlorocyclohexa-1,5-dien-1-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 440.88 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-amino-4-chlorocyclohexa-1,5-dien-1-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 143197562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).