1-(4-azidophenyl)-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

C19H16N6OS — CID 147851614

IUPAC1-(4-azidophenyl)-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(N=[N+]=[N-])cc3)C2=S)cc1C
InChIInChI=1S/C19H16N6OS/c1-12-11-15(9-10-16(12)21-4)24-17(26)19(2,3)25(18(24)27)14-7-5-13(6-8-14)22-23-20/h5-11H,1-3H3
InChIKeyHUXVRICTZGNDGO-UHFFFAOYSA-N
MW376.45 g/mol
LogP5.40
Rot. Bonds3

About 1-(4-azidophenyl)-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

1-(4-azidophenyl)-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 147851614) has the molecular formula C19H16N6OS and a molecular weight of 376.45 g/mol. Its IUPAC name is 1-(4-azidophenyl)-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-(4-azidophenyl)-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID147851614
Molecular FormulaC19H16N6OS
Molecular Weight376.45 g/mol
Exact Mass376.11
IUPAC Name1-(4-azidophenyl)-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(N=[N+]=[N-])cc3)C2=S)cc1C
InChIInChI=1S/C19H16N6OS/c1-12-11-15(9-10-16(12)21-4)24-17(26)19(2,3)25(18(24)27)14-7-5-13(6-8-14)22-23-20/h5-11H,1-3H3
InChIKeyHUXVRICTZGNDGO-UHFFFAOYSA-N
XLogP5.40
TPSA76.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-azidophenyl)-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-(4-azidophenyl)-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 147851614) is 1-(4-azidophenyl)-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-(4-azidophenyl)-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-(4-azidophenyl)-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(N=[N+]=[N-])cc3)C2=S)cc1C.
What is the InChIKey of 1-(4-azidophenyl)-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is HUXVRICTZGNDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6OS/c1-12-11-15(9-10-16(12)21-4)24-17(26)19(2,3)25(18(24)27)14-7-5-13(6-8-14)22-23-20/h5-11H,1-3H3.
What are the key properties of 1-(4-azidophenyl)-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
1-(4-azidophenyl)-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 376.45 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidophenyl)-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 147851614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).