3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one

C18H12F3N3OS — CID 59296554

IUPAC3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)CN(c3ccc(C)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C18H12F3N3OS/c1-11-3-5-12(6-4-11)23-10-16(25)24(17(23)26)13-7-8-15(22-2)14(9-13)18(19,20)21/h3-9H,10H2,1H3
InChIKeyMALJUIVCDOHHJV-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.70
Rot. Bonds2

About 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one

3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 59296554) has the molecular formula C18H12F3N3OS and a molecular weight of 375.38 g/mol. Its IUPAC name is 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID59296554
Molecular FormulaC18H12F3N3OS
Molecular Weight375.38 g/mol
Exact Mass375.07
IUPAC Name3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)CN(c3ccc(C)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C18H12F3N3OS/c1-11-3-5-12(6-4-11)23-10-16(25)24(17(23)26)13-7-8-15(22-2)14(9-13)18(19,20)21/h3-9H,10H2,1H3
InChIKeyMALJUIVCDOHHJV-UHFFFAOYSA-N
XLogP4.70
TPSA27.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 59296554) is 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)CN(c3ccc(C)cc3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is MALJUIVCDOHHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3OS/c1-11-3-5-12(6-4-11)23-10-16(25)24(17(23)26)13-7-8-15(22-2)14(9-13)18(19,20)21/h3-9H,10H2,1H3.
What are the key properties of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 375.38 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 59296554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).