4-[3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide

C21H17F6N3O2S — CID 127045171

IUPAC4-[3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2C(=S)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)C2(C)C)cc1
InChIInChI=1S/C21H17F6N3O2S/c1-19(2)17(32)29(15-9-12(20(22,23)24)8-13(10-15)21(25,26)27)18(33)30(19)14-6-4-11(5-7-14)16(31)28-3/h4-10H,1-3H3,(H,28,31)
InChIKeyVRYINRVCPGQZAZ-UHFFFAOYSA-N
MW489.44 g/mol
LogP5.00
Rot. Bonds3

About 4-[3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide

4-[3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide (PubChem CID 127045171) has the molecular formula C21H17F6N3O2S and a molecular weight of 489.44 g/mol. Its IUPAC name is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide
PubChem CID127045171
Molecular FormulaC21H17F6N3O2S
Molecular Weight489.44 g/mol
Exact Mass489.09
IUPAC Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2C(=S)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)C2(C)C)cc1
InChIInChI=1S/C21H17F6N3O2S/c1-19(2)17(32)29(15-9-12(20(22,23)24)8-13(10-15)21(25,26)27)18(33)30(19)14-6-4-11(5-7-14)16(31)28-3/h4-10H,1-3H3,(H,28,31)
InChIKeyVRYINRVCPGQZAZ-UHFFFAOYSA-N
XLogP5.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide?
The IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide (CID 127045171) is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide?
The canonical SMILES for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide is CNC(=O)c1ccc(N2C(=S)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)C2(C)C)cc1.
What is the InChIKey of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide?
The InChIKey is VRYINRVCPGQZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O2S/c1-19(2)17(32)29(15-9-12(20(22,23)24)8-13(10-15)21(25,26)27)18(33)30(19)14-6-4-11(5-7-14)16(31)28-3/h4-10H,1-3H3,(H,28,31).
What are the key properties of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide?
4-[3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide has a molecular weight of 489.44 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 127045171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).