2-[6-amino-5-[(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)iminomethyl]pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol

C18H17F3N4O3S — CID 177136039

About 2-[6-amino-5-[(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)iminomethyl]pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol

2-[6-amino-5-[(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)iminomethyl]pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol (PubChem CID 177136039) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol. Its IUPAC name is 2-[6-amino-5-[(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)iminomethyl]pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)iminomethyl]pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol
• PubChem CID: 177136039
• Molecular Formula: C18H17F3N4O3S
• Molecular Weight: 426.42 g/mol
• Exact Mass: 426.10
• IUPAC Name: 2-[6-amino-5-[(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)iminomethyl]pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol
• SMILES: Cc1cc(C(F)(F)F)cc(O)c1-c1cnc(/C=N/C2C3CS(=O)(=O)CC32)c(N)n1
• InChI: InChI=1S/C18H17F3N4O3S/c1-8-2-9(18(19,20)21)3-14(26)15(8)12-4-23-13(17(22)25-12)5-24-16-10-6-29(27,28)7-11(10)16/h2-5,10-11,16,26H,6-7H2,1H3,(H2,22,25)/b24-5+
• InChIKey: DQVSJAMXUDRASF-ZXKDJJQISA-N
• XLogP: 2.22
• TPSA: 118.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.42
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)iminomethyl]pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol?

The IUPAC name of 2-[6-amino-5-[(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)iminomethyl]pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol (CID 177136039) is 2-[6-amino-5-[(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)iminomethyl]pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol.

What is the SMILES notation for 2-[6-amino-5-[(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)iminomethyl]pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol?

The canonical SMILES for 2-[6-amino-5-[(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)iminomethyl]pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1cnc(/C=N/C2C3CS(=O)(=O)CC32)c(N)n1.

What is the InChIKey of 2-[6-amino-5-[(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)iminomethyl]pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol?

The InChIKey is DQVSJAMXUDRASF-ZXKDJJQISA-N. The full InChI is InChI=1S/C18H17F3N4O3S/c1-8-2-9(18(19,20)21)3-14(26)15(8)12-4-23-13(17(22)25-12)5-24-16-10-6-29(27,28)7-11(10)16/h2-5,10-11,16,26H,6-7H2,1H3,(H2,22,25)/b24-5+.

What are the key properties of 2-[6-amino-5-[(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)iminomethyl]pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol?

2-[6-amino-5-[(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)iminomethyl]pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol has a molecular weight of 426.42 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)iminomethyl]pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 177136039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).