1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carbothioate

C28H36N2OS — CID 56931456

About 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carbothioate

1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carbothioate (PubChem CID 56931456) has the molecular formula C28H36N2OS and a molecular weight of 448.68 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carbothioate.

Molecular Properties

• Compound Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carbothioate
• PubChem CID: 56931456
• Molecular Formula: C28H36N2OS
• Molecular Weight: 448.68 g/mol
• Exact Mass: 448.25
• IUPAC Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carbothioate
• SMILES: CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1C(=O)[S-]
• InChI: InChI=1S/C28H36N2OS/c1-17(2)21-11-9-12-22(18(3)4)25(21)29-15-16-30(27(29)28(31)32)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-20H,1-8H3
• InChIKey: SHTKPIYZPRXCAS-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 25.88 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.68
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carbothioate?

The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carbothioate (CID 56931456) is 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carbothioate.

What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carbothioate?

The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carbothioate is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1C(=O)[S-].

What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carbothioate?

The InChIKey is SHTKPIYZPRXCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2OS/c1-17(2)21-11-9-12-22(18(3)4)25(21)29-15-16-30(27(29)28(31)32)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-20H,1-8H3.

What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carbothioate?

1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carbothioate has a molecular weight of 448.68 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carbothioate is sourced from PubChem (CID 56931456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).