4-(5-imino-4,4-dimethyl-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile

C16H13F3N4S — CID 54037240

IUPAC4-(5-imino-4,4-dimethyl-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILES[H]/N=C1/N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(CC#C)C1(C)C
InChIInChI=1S/C16H13F3N4S/c1-4-7-22-14(24)23(13(21)15(22,2)3)11-6-5-10(9-20)12(8-11)16(17,18)19/h1,5-6,8,21H,7H2,2-3H3/b21-13+
InChIKeyLJVHETKPEQZBEA-FYJGNVAPSA-N
MW350.37 g/mol
LogP3.37
Rot. Bonds2

About 4-(5-imino-4,4-dimethyl-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile

4-(5-imino-4,4-dimethyl-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 54037240) has the molecular formula C16H13F3N4S and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-(5-imino-4,4-dimethyl-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(5-imino-4,4-dimethyl-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID54037240
Molecular FormulaC16H13F3N4S
Molecular Weight350.37 g/mol
Exact Mass350.08
IUPAC Name4-(5-imino-4,4-dimethyl-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILES[H]/N=C1/N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(CC#C)C1(C)C
InChIInChI=1S/C16H13F3N4S/c1-4-7-22-14(24)23(13(21)15(22,2)3)11-6-5-10(9-20)12(8-11)16(17,18)19/h1,5-6,8,21H,7H2,2-3H3/b21-13+
InChIKeyLJVHETKPEQZBEA-FYJGNVAPSA-N
XLogP3.37
TPSA54.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-hydroxypropyl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22116936
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-imino-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide
CID 163606160
4-[4-(4-hydroxyphenyl)-4-methyl-5-oxo-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59448808
4-(4,4-dimethyl-3-octyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 91195000
4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 102002891
CID 88850040
CID 88850040
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid
CID 25132127
4-[4,4-dimethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 123927859
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]heptyl]piperazine-1-carbonitrile
CID 22563118
4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 15952779
4-[4,4-dimethyl-3-[7-(4-methylpiperazin-1-yl)heptyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562625

Frequently Asked Questions

What is the IUPAC name of 4-(5-imino-4,4-dimethyl-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(5-imino-4,4-dimethyl-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile (CID 54037240) is 4-(5-imino-4,4-dimethyl-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(5-imino-4,4-dimethyl-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(5-imino-4,4-dimethyl-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile is [H]/N=C1/N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(CC#C)C1(C)C.
What is the InChIKey of 4-(5-imino-4,4-dimethyl-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is LJVHETKPEQZBEA-FYJGNVAPSA-N. The full InChI is InChI=1S/C16H13F3N4S/c1-4-7-22-14(24)23(13(21)15(22,2)3)11-6-5-10(9-20)12(8-11)16(17,18)19/h1,5-6,8,21H,7H2,2-3H3/b21-13+.
What are the key properties of 4-(5-imino-4,4-dimethyl-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
4-(5-imino-4,4-dimethyl-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 350.37 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-imino-4,4-dimethyl-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 54037240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).