2,2-dimethylpropyl [3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methanesulfonate

C18H20F3N3O4S2 — CID 88961653

IUPAC2,2-dimethylpropyl [3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methanesulfonate
SMILESCC1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CS(=O)(=O)OCC(C)(C)C
InChIInChI=1S/C18H20F3N3O4S2/c1-11-15(25)24(13-6-5-12(8-22)14(7-13)18(19,20)21)16(29)23(11)10-30(26,27)28-9-17(2,3)4/h5-7,11H,9-10H2,1-4H3
InChIKeyIXRQSHAWDNWRKJ-UHFFFAOYSA-N
MW463.50 g/mol
LogP3.25
Rot. Bonds5

About 2,2-dimethylpropyl [3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methanesulfonate

2,2-dimethylpropyl [3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methanesulfonate (PubChem CID 88961653) has the molecular formula C18H20F3N3O4S2 and a molecular weight of 463.50 g/mol. Its IUPAC name is 2,2-dimethylpropyl [3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methanesulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl [3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methanesulfonate
PubChem CID88961653
Molecular FormulaC18H20F3N3O4S2
Molecular Weight463.50 g/mol
Exact Mass463.08
IUPAC Name2,2-dimethylpropyl [3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methanesulfonate
SMILESCC1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CS(=O)(=O)OCC(C)(C)C
InChIInChI=1S/C18H20F3N3O4S2/c1-11-15(25)24(13-6-5-12(8-22)14(7-13)18(19,20)21)16(29)23(11)10-30(26,27)28-9-17(2,3)4/h5-7,11H,9-10H2,1-4H3
InChIKeyIXRQSHAWDNWRKJ-UHFFFAOYSA-N
XLogP3.25
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 46889872
4-[4-methyl-3-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 162545166
dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontaynenitrile;4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 160774965
4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 102002891
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[(6R,9S,10S)-9-hydroxy-10-methyl-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 148910452
4-[(4S)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-3-methylsulfonyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 46893944
4-[(4R)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 46893688
4-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 10200756
4-[(3aS,4S,5R,6S,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394937
4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10194233
4-[4-ethyl-2-methylidene-3-(4-methylphenyl)-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 139310755

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl [3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methanesulfonate?
The IUPAC name of 2,2-dimethylpropyl [3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methanesulfonate (CID 88961653) is 2,2-dimethylpropyl [3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methanesulfonate.
What is the SMILES notation for 2,2-dimethylpropyl [3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methanesulfonate?
The canonical SMILES for 2,2-dimethylpropyl [3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methanesulfonate is CC1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CS(=O)(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl [3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methanesulfonate?
The InChIKey is IXRQSHAWDNWRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4S2/c1-11-15(25)24(13-6-5-12(8-22)14(7-13)18(19,20)21)16(29)23(11)10-30(26,27)28-9-17(2,3)4/h5-7,11H,9-10H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl [3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methanesulfonate?
2,2-dimethylpropyl [3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methanesulfonate has a molecular weight of 463.50 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl [3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methanesulfonate is sourced from PubChem (CID 88961653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).