4-[3-(3-hydroxypropyl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C16H17F3N4OS — CID 22116936

IUPAC4-[3-(3-hydroxypropyl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILES[H]/N=C1/N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(CCCO)C1(C)C
InChIInChI=1S/C16H17F3N4OS/c1-15(2)13(21)23(14(25)22(15)6-3-7-24)11-5-4-10(9-20)12(8-11)16(17,18)19/h4-5,8,21,24H,3,6-7H2,1-2H3/b21-13+
InChIKeyXZDHIGPTVXKZRU-FYJGNVAPSA-N
MW370.40 g/mol
LogP3.12
Rot. Bonds4

About 4-[3-(3-hydroxypropyl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-(3-hydroxypropyl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22116936) has the molecular formula C16H17F3N4OS and a molecular weight of 370.40 g/mol. Its IUPAC name is 4-[3-(3-hydroxypropyl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-(3-hydroxypropyl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID22116936
Molecular FormulaC16H17F3N4OS
Molecular Weight370.40 g/mol
Exact Mass370.11
IUPAC Name4-[3-(3-hydroxypropyl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILES[H]/N=C1/N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(CCCO)C1(C)C
InChIInChI=1S/C16H17F3N4OS/c1-15(2)13(21)23(14(25)22(15)6-3-7-24)11-5-4-10(9-20)12(8-11)16(17,18)19/h4-5,8,21,24H,3,6-7H2,1-2H3/b21-13+
InChIKeyXZDHIGPTVXKZRU-FYJGNVAPSA-N
XLogP3.12
TPSA74.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-imino-4,4-dimethyl-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 54037240
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid
CID 25132127
4-(4,4-dimethyl-3-octyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 91195000
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-imino-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide
CID 163606160
4-[4,4-dimethyl-3-[7-(4-methylpiperazin-1-yl)heptyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562625
4-[3-[4-(4-acetyl-2,5-dimethylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562536
4-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]heptyl]piperazine-1-carbonitrile
CID 22563118
7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylheptane-1-sulfonamide
CID 11398247
9-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylnonane-1-sulfonamide
CID 11157043
4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 102002891
4-[3-[5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562783
4-[3-[5-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 20761891

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-hydroxypropyl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-(3-hydroxypropyl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22116936) is 4-[3-(3-hydroxypropyl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-(3-hydroxypropyl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-(3-hydroxypropyl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is [H]/N=C1/N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(CCCO)C1(C)C.
What is the InChIKey of 4-[3-(3-hydroxypropyl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XZDHIGPTVXKZRU-FYJGNVAPSA-N. The full InChI is InChI=1S/C16H17F3N4OS/c1-15(2)13(21)23(14(25)22(15)6-3-7-24)11-5-4-10(9-20)12(8-11)16(17,18)19/h4-5,8,21,24H,3,6-7H2,1-2H3/b21-13+.
What are the key properties of 4-[3-(3-hydroxypropyl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-(3-hydroxypropyl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 370.40 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-hydroxypropyl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22116936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).