(6E)-2-(1-adamantyl)-6-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C26H30N4O2S2 — CID 46254988

About (6E)-2-(1-adamantyl)-6-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-2-(1-adamantyl)-6-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46254988) has the molecular formula C26H30N4O2S2 and a molecular weight of 494.69 g/mol. Its IUPAC name is (6E)-2-(1-adamantyl)-6-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-2-(1-adamantyl)-6-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46254988
• Molecular Formula: C26H30N4O2S2
• Molecular Weight: 494.69 g/mol
• Exact Mass: 494.18
• IUPAC Name: (6E)-2-(1-adamantyl)-6-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2ccc(SC3CCCCC3)o2)/C(=O)N=C2SC(C34CC5CC(CC(C5)C3)C4)=NN2/1
• InChI: InChI=1S/C26H30N4O2S2/c27-22-20(11-18-6-7-21(32-18)33-19-4-2-1-3-5-19)23(31)28-25-30(22)29-24(34-25)26-12-15-8-16(13-26)10-17(9-15)14-26/h6-7,11,15-17,19,27H,1-5,8-10,12-14H2/b20-11+,27-22-
• InChIKey: NAYAURWBNGFXPV-WKYGKRKESA-N
• XLogP: 6.54
• TPSA: 82.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.69
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E)-2-(1-adamantyl)-6-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-2-(1-adamantyl)-6-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46254988) is (6E)-2-(1-adamantyl)-6-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6E)-2-(1-adamantyl)-6-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6E)-2-(1-adamantyl)-6-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(SC3CCCCC3)o2)/C(=O)N=C2SC(C34CC5CC(CC(C5)C3)C4)=NN2/1.

What is the InChIKey of (6E)-2-(1-adamantyl)-6-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is NAYAURWBNGFXPV-WKYGKRKESA-N. The full InChI is InChI=1S/C26H30N4O2S2/c27-22-20(11-18-6-7-21(32-18)33-19-4-2-1-3-5-19)23(31)28-25-30(22)29-24(34-25)26-12-15-8-16(13-26)10-17(9-15)14-26/h6-7,11,15-17,19,27H,1-5,8-10,12-14H2/b20-11+,27-22-.

What are the key properties of (6E)-2-(1-adamantyl)-6-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6E)-2-(1-adamantyl)-6-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 494.69 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-2-(1-adamantyl)-6-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46254988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).