1-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-4-one

C20H12F9N3O3S — CID 121350780

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-4-one
SMILESCC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=S)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H12F9N3O3S/c1-17(2)15(33)30(11-3-4-14(32(34)35)13(8-11)20(27,28)29)16(36)31(17)12-6-9(18(21,22)23)5-10(7-12)19(24,25)26/h3-8H,1-2H3
InChIKeyOBQHQVYCSVCYII-UHFFFAOYSA-N
MW545.38 g/mol
LogP6.57
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-4-one

1-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 121350780) has the molecular formula C20H12F9N3O3S and a molecular weight of 545.38 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID121350780
Molecular FormulaC20H12F9N3O3S
Molecular Weight545.38 g/mol
Exact Mass545.05
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-4-one
SMILESCC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=S)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H12F9N3O3S/c1-17(2)15(33)30(11-3-4-14(32(34)35)13(8-11)20(27,28)29)16(36)31(17)12-6-9(18(21,22)23)5-10(7-12)19(24,25)26/h3-8H,1-2H3
InChIKeyOBQHQVYCSVCYII-UHFFFAOYSA-N
XLogP6.57
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.38
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-4-one (CID 121350780) is 1-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-4-one is CC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=S)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OBQHQVYCSVCYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F9N3O3S/c1-17(2)15(33)30(11-3-4-14(32(34)35)13(8-11)20(27,28)29)16(36)31(17)12-6-9(18(21,22)23)5-10(7-12)19(24,25)26/h3-8H,1-2H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-4-one?
1-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 545.38 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 121350780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).