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

C17H17F3N6OS — CID 59296612

IUPAC1-(4-azidobutyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCCN=[N+]=[N-])C2=S)cc1C(F)(F)F
InChIInChI=1S/C17H17F3N6OS/c1-16(2)14(27)26(15(28)25(16)9-5-4-8-23-24-21)11-6-7-13(22-3)12(10-11)17(18,19)20/h6-7,10H,4-5,8-9H2,1-2H3
InChIKeyGSEYUOZFUIZZRZ-UHFFFAOYSA-N
MW410.43 g/mol
LogP5.06
Rot. Bonds6

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

1-(4-azidobutyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 59296612) has the molecular formula C17H17F3N6OS and a molecular weight of 410.43 g/mol. Its IUPAC name is 1-(4-azidobutyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-(4-azidobutyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID59296612
Molecular FormulaC17H17F3N6OS
Molecular Weight410.43 g/mol
Exact Mass410.11
IUPAC Name1-(4-azidobutyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCCN=[N+]=[N-])C2=S)cc1C(F)(F)F
InChIInChI=1S/C17H17F3N6OS/c1-16(2)14(27)26(15(28)25(16)9-5-4-8-23-24-21)11-6-7-13(22-3)12(10-11)17(18,19)20/h6-7,10H,4-5,8-9H2,1-2H3
InChIKeyGSEYUOZFUIZZRZ-UHFFFAOYSA-N
XLogP5.06
TPSA76.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(6-azidohexyl)phenyl]-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 59004596
N-[4-[3-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]phenyl]acetamide
CID 59296422
1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 59296542
3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[4-[[methyl(propan-2-yl)amino]methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one
CID 59296370
3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one
CID 59296587
3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one
CID 59296414
4-(4,4-dimethyl-3-octyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 91195000
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid
CID 25132127
6-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-sulfonamide
CID 135016783
4-[4,4-dimethyl-3-[7-(4-methylpiperazin-1-yl)heptyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562625
3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one
CID 159816092
4-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]heptyl]piperazine-1-carbonitrile
CID 22563118

Frequently Asked Questions

What is the IUPAC name of 1-(4-azidobutyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-(4-azidobutyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 59296612) is 1-(4-azidobutyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-(4-azidobutyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-(4-azidobutyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCCN=[N+]=[N-])C2=S)cc1C(F)(F)F.
What is the InChIKey of 1-(4-azidobutyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is GSEYUOZFUIZZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6OS/c1-16(2)14(27)26(15(28)25(16)9-5-4-8-23-24-21)11-6-7-13(22-3)12(10-11)17(18,19)20/h6-7,10H,4-5,8-9H2,1-2H3.
What are the key properties of 1-(4-azidobutyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
1-(4-azidobutyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 410.43 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidobutyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 59296612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).