4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile

C19H14F3N3OS — CID 15952779

IUPAC4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccccc1
InChIInChI=1S/C19H14F3N3OS/c1-18(2)16(26)24(17(27)25(18)13-6-4-3-5-7-13)14-9-8-12(11-23)15(10-14)19(20,21)22/h3-10H,1-2H3
InChIKeyRIJFURMPKGXAOI-UHFFFAOYSA-N
MW389.40 g/mol
LogP4.49
Rot. Bonds2

About 4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile

4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 15952779) has the molecular formula C19H14F3N3OS and a molecular weight of 389.40 g/mol. Its IUPAC name is 4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID15952779
Molecular FormulaC19H14F3N3OS
Molecular Weight389.40 g/mol
Exact Mass389.08
IUPAC Name4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccccc1
InChIInChI=1S/C19H14F3N3OS/c1-18(2)16(26)24(17(27)25(18)13-6-4-3-5-7-13)14-9-8-12(11-23)15(10-14)19(20,21)22/h3-10H,1-2H3
InChIKeyRIJFURMPKGXAOI-UHFFFAOYSA-N
XLogP4.49
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[3-(3,5-difluoro-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122423130
4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 163929795
4-[3-[4-(4-hydroxybutoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169195282
4-[4,4-dimethyl-3-(2-methyl-4-oxo-3H-quinazolin-6-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 155091539
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
4-[3-[4-[(3S)-4-hydroxyoxolan-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 162619568
4-[4,4-dimethyl-5-oxo-3-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 162667621
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-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 15952783
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-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 136932179

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile (CID 15952779) is 4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccccc1.
What is the InChIKey of 4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is RIJFURMPKGXAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3OS/c1-18(2)16(26)24(17(27)25(18)13-6-4-3-5-7-13)14-9-8-12(11-23)15(10-14)19(20,21)22/h3-10H,1-2H3.
What are the key properties of 4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 389.40 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 15952779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).