4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C21H14F3N5O2S — CID 136932179

IUPAC4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc2nc[nH]c(=O)c2c1
InChIInChI=1S/C21H14F3N5O2S/c1-20(2)18(31)28(12-4-3-11(9-25)15(8-12)21(22,23)24)19(32)29(20)13-5-6-16-14(7-13)17(30)27-10-26-16/h3-8,10H,1-2H3,(H,26,27,30)
InChIKeyDJQZRJMYEKSURV-UHFFFAOYSA-N
MW457.44 g/mol
LogP3.73
Rot. Bonds2

About 4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 136932179) has the molecular formula C21H14F3N5O2S and a molecular weight of 457.44 g/mol. Its IUPAC name is 4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID136932179
Molecular FormulaC21H14F3N5O2S
Molecular Weight457.44 g/mol
Exact Mass457.08
IUPAC Name4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc2nc[nH]c(=O)c2c1
InChIInChI=1S/C21H14F3N5O2S/c1-20(2)18(31)28(12-4-3-11(9-25)15(8-12)21(22,23)24)19(32)29(20)13-5-6-16-14(7-13)17(30)27-10-26-16/h3-8,10H,1-2H3,(H,26,27,30)
InChIKeyDJQZRJMYEKSURV-UHFFFAOYSA-N
XLogP3.73
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 136932179) is 4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc2nc[nH]c(=O)c2c1.
What is the InChIKey of 4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DJQZRJMYEKSURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O2S/c1-20(2)18(31)28(12-4-3-11(9-25)15(8-12)21(22,23)24)19(32)29(20)13-5-6-16-14(7-13)17(30)27-10-26-16/h3-8,10H,1-2H3,(H,26,27,30).
What are the key properties of 4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 457.44 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 136932179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).