1-[6-[(1-aminocyclopropyl)methoxy]-3-pyridinyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(2R)-2-hydroxybutoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3R,4R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

C91H94N14O13S4 — CID 159615648

About 1-[6-[(1-aminocyclopropyl)methoxy]-3-pyridinyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(2R)-2-hydroxybutoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3R,4R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

1-[6-[(1-aminocyclopropyl)methoxy]-3-pyridinyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(2R)-2-hydroxybutoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3R,4R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 159615648) has the molecular formula C91H94N14O13S4 and a molecular weight of 1720.11 g/mol. Its IUPAC name is 1-[6-[(1-aminocyclopropyl)methoxy]-3-pyridinyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(2R)-2-hydroxybutoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3R,4R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: 1-[6-[(1-aminocyclopropyl)methoxy]-3-pyridinyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(2R)-2-hydroxybutoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3R,4R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 159615648
• Molecular Formula: C91H94N14O13S4
• Molecular Weight: 1720.11 g/mol
• Exact Mass: 1718.60
• IUPAC Name: 1-[6-[(1-aminocyclopropyl)methoxy]-3-pyridinyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(2R)-2-hydroxybutoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3R,4R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OCC4(N)CC4)nc3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OC[C@H](O)CC)cc3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(O[C@@H]4COC[C@H]4O)cc3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(O[C@H]4COC[C@@H]4O)cc3)C2=S)cc1C
• InChI: InChI=1S/2C23H23N3O4S.C23H25N3O3S.C22H23N5O2S/c2*1-14-11-16(7-10-18(14)24-4)25-21(28)23(2,3)26(22(25)31)15-5-8-17(9-6-15)30-20-13-29-12-19(20)27;1-6-18(27)14-29-19-10-7-16(8-11-19)26-22(30)25(21(28)23(26,3)4)17-9-12-20(24-5)15(2)13-17;1-14-11-15(5-7-17(14)24-4)26-19(28)21(2,3)27(20(26)30)16-6-8-18(25-12-16)29-13-22(23)9-10-22/h2*5-11,19-20,27H,12-13H2,1-3H3;7-13,18,27H,6,14H2,1-4H3;5-8,11-12H,9-10,13,23H2,1-3H3/t2*19-,20-;18-;/m101./s1
• InChIKey: MNGCKBRIWGXLGB-UXZXGZLRSA-N
• XLogP: 15.54
• TPSA: 266.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1720.11
LogP ≤ 5	15.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1-aminocyclopropyl)methoxy]-3-pyridinyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(2R)-2-hydroxybutoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3R,4R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of 1-[6-[(1-aminocyclopropyl)methoxy]-3-pyridinyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(2R)-2-hydroxybutoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3R,4R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 159615648) is 1-[6-[(1-aminocyclopropyl)methoxy]-3-pyridinyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(2R)-2-hydroxybutoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3R,4R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for 1-[6-[(1-aminocyclopropyl)methoxy]-3-pyridinyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(2R)-2-hydroxybutoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3R,4R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for 1-[6-[(1-aminocyclopropyl)methoxy]-3-pyridinyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(2R)-2-hydroxybutoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3R,4R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OCC4(N)CC4)nc3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OC[C@H](O)CC)cc3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(O[C@@H]4COC[C@H]4O)cc3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(O[C@H]4COC[C@@H]4O)cc3)C2=S)cc1C.

What is the InChIKey of 1-[6-[(1-aminocyclopropyl)methoxy]-3-pyridinyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(2R)-2-hydroxybutoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3R,4R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is MNGCKBRIWGXLGB-UXZXGZLRSA-N. The full InChI is InChI=1S/2C23H23N3O4S.C23H25N3O3S.C22H23N5O2S/c2*1-14-11-16(7-10-18(14)24-4)25-21(28)23(2,3)26(22(25)31)15-5-8-17(9-6-15)30-20-13-29-12-19(20)27;1-6-18(27)14-29-19-10-7-16(8-11-19)26-22(30)25(21(28)23(26,3)4)17-9-12-20(24-5)15(2)13-17;1-14-11-15(5-7-17(14)24-4)26-19(28)21(2,3)27(20(26)30)16-6-8-18(25-12-16)29-13-22(23)9-10-22/h2*5-11,19-20,27H,12-13H2,1-3H3;7-13,18,27H,6,14H2,1-4H3;5-8,11-12H,9-10,13,23H2,1-3H3/t2*19-,20-;18-;/m101./s1.

What are the key properties of 1-[6-[(1-aminocyclopropyl)methoxy]-3-pyridinyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(2R)-2-hydroxybutoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3R,4R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

1-[6-[(1-aminocyclopropyl)methoxy]-3-pyridinyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(2R)-2-hydroxybutoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3R,4R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 1720.11 g/mol, XLogP of 15.54, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(1-aminocyclopropyl)methoxy]-3-pyridinyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(2R)-2-hydroxybutoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-[(3R,4R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 159615648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).