1,2-diisocyano-4-isothiocyanatobenzene;4-[7-(3,4-diisocyanophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide;2-fluoro-4-[(1-isocyanocyclobutyl)amino]-N-methylbenzamide

C44H33F2N11O3S2 — CID 157117724

About 1,2-diisocyano-4-isothiocyanatobenzene;4-[7-(3,4-diisocyanophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide;2-fluoro-4-[(1-isocyanocyclobutyl)amino]-N-methylbenzamide

1,2-diisocyano-4-isothiocyanatobenzene;4-[7-(3,4-diisocyanophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide;2-fluoro-4-[(1-isocyanocyclobutyl)amino]-N-methylbenzamide (PubChem CID 157117724) has the molecular formula C44H33F2N11O3S2 and a molecular weight of 865.95 g/mol. Its IUPAC name is 1,2-diisocyano-4-isothiocyanatobenzene;4-[7-(3,4-diisocyanophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide;2-fluoro-4-[(1-isocyanocyclobutyl)amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 1,2-diisocyano-4-isothiocyanatobenzene;4-[7-(3,4-diisocyanophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide;2-fluoro-4-[(1-isocyanocyclobutyl)amino]-N-methylbenzamide
• PubChem CID: 157117724
• Molecular Formula: C44H33F2N11O3S2
• Molecular Weight: 865.95 g/mol
• Exact Mass: 865.22
• IUPAC Name: 1,2-diisocyano-4-isothiocyanatobenzene;4-[7-(3,4-diisocyanophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide;2-fluoro-4-[(1-isocyanocyclobutyl)amino]-N-methylbenzamide
• SMILES: [C-]#[N+]C1(Nc2ccc(C(=O)NC)c(F)c2)CCC1.[C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1[N+]#[C-].[C-]#[N+]c1ccc(N=C=S)cc1[N+]#[C-]
• InChI: InChI=1S/C22H16FN5O2S.C13H14FN3O.C9H3N3S/c1-24-17-8-6-13(12-18(17)25-2)27-20(30)22(9-4-10-22)28(21(27)31)14-5-7-15(16(23)11-14)19(29)26-3;1-15-12(18)10-5-4-9(8-11(10)14)17-13(16-2)6-3-7-13;1-10-8-4-3-7(12-6-13)5-9(8)11-2/h5-8,11-12H,4,9-10H2,3H3,(H,26,29);4-5,8,17H,3,6-7H2,1H3,(H,15,18);3-5H
• InChIKey: AHPGGAQBFZDGHF-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 127.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.95
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2-diisocyano-4-isothiocyanatobenzene;4-[7-(3,4-diisocyanophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide;2-fluoro-4-[(1-isocyanocyclobutyl)amino]-N-methylbenzamide?

The IUPAC name of 1,2-diisocyano-4-isothiocyanatobenzene;4-[7-(3,4-diisocyanophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide;2-fluoro-4-[(1-isocyanocyclobutyl)amino]-N-methylbenzamide (CID 157117724) is 1,2-diisocyano-4-isothiocyanatobenzene;4-[7-(3,4-diisocyanophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide;2-fluoro-4-[(1-isocyanocyclobutyl)amino]-N-methylbenzamide.

What is the SMILES notation for 1,2-diisocyano-4-isothiocyanatobenzene;4-[7-(3,4-diisocyanophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide;2-fluoro-4-[(1-isocyanocyclobutyl)amino]-N-methylbenzamide?

The canonical SMILES for 1,2-diisocyano-4-isothiocyanatobenzene;4-[7-(3,4-diisocyanophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide;2-fluoro-4-[(1-isocyanocyclobutyl)amino]-N-methylbenzamide is [C-]#[N+]C1(Nc2ccc(C(=O)NC)c(F)c2)CCC1.[C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1[N+]#[C-].[C-]#[N+]c1ccc(N=C=S)cc1[N+]#[C-].

What is the InChIKey of 1,2-diisocyano-4-isothiocyanatobenzene;4-[7-(3,4-diisocyanophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide;2-fluoro-4-[(1-isocyanocyclobutyl)amino]-N-methylbenzamide?

The InChIKey is AHPGGAQBFZDGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O2S.C13H14FN3O.C9H3N3S/c1-24-17-8-6-13(12-18(17)25-2)27-20(30)22(9-4-10-22)28(21(27)31)14-5-7-15(16(23)11-14)19(29)26-3;1-15-12(18)10-5-4-9(8-11(10)14)17-13(16-2)6-3-7-13;1-10-8-4-3-7(12-6-13)5-9(8)11-2/h5-8,11-12H,4,9-10H2,3H3,(H,26,29);4-5,8,17H,3,6-7H2,1H3,(H,15,18);3-5H.

What are the key properties of 1,2-diisocyano-4-isothiocyanatobenzene;4-[7-(3,4-diisocyanophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide;2-fluoro-4-[(1-isocyanocyclobutyl)amino]-N-methylbenzamide?

1,2-diisocyano-4-isothiocyanatobenzene;4-[7-(3,4-diisocyanophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide;2-fluoro-4-[(1-isocyanocyclobutyl)amino]-N-methylbenzamide has a molecular weight of 865.95 g/mol, XLogP of 10.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-diisocyano-4-isothiocyanatobenzene;4-[7-(3,4-diisocyanophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide;2-fluoro-4-[(1-isocyanocyclobutyl)amino]-N-methylbenzamide is sourced from PubChem (CID 157117724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).