3-methyl-2-(4-methyl-6-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)-6-(trifluoromethyl)-4,5-dihydroimidazo[4,5-b]pyridine

C18H20F3N3S — CID 163898936

About 3-methyl-2-(4-methyl-6-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)-6-(trifluoromethyl)-4,5-dihydroimidazo[4,5-b]pyridine

3-methyl-2-(4-methyl-6-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)-6-(trifluoromethyl)-4,5-dihydroimidazo[4,5-b]pyridine (PubChem CID 163898936) has the molecular formula C18H20F3N3S and a molecular weight of 367.44 g/mol. Its IUPAC name is 3-methyl-2-(4-methyl-6-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)-6-(trifluoromethyl)-4,5-dihydroimidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 3-methyl-2-(4-methyl-6-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)-6-(trifluoromethyl)-4,5-dihydroimidazo[4,5-b]pyridine
• PubChem CID: 163898936
• Molecular Formula: C18H20F3N3S
• Molecular Weight: 367.44 g/mol
• Exact Mass: 367.13
• IUPAC Name: 3-methyl-2-(4-methyl-6-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)-6-(trifluoromethyl)-4,5-dihydroimidazo[4,5-b]pyridine
• SMILES: C=CCSC1=CC(C)CC=C1c1nc2c(n1C)NCC(C(F)(F)F)=C2
• InChI: InChI=1S/C18H20F3N3S/c1-4-7-25-15-8-11(2)5-6-13(15)16-23-14-9-12(18(19,20)21)10-22-17(14)24(16)3/h4,6,8-9,11,22H,1,5,7,10H2,2-3H3
• InChIKey: QICATPJEVWLFOR-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 29.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	367.44
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methyl-6-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)-6-(trifluoromethyl)-4,5-dihydroimidazo[4,5-b]pyridine?

The IUPAC name of 3-methyl-2-(4-methyl-6-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)-6-(trifluoromethyl)-4,5-dihydroimidazo[4,5-b]pyridine (CID 163898936) is 3-methyl-2-(4-methyl-6-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)-6-(trifluoromethyl)-4,5-dihydroimidazo[4,5-b]pyridine.

What is the SMILES notation for 3-methyl-2-(4-methyl-6-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)-6-(trifluoromethyl)-4,5-dihydroimidazo[4,5-b]pyridine?

The canonical SMILES for 3-methyl-2-(4-methyl-6-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)-6-(trifluoromethyl)-4,5-dihydroimidazo[4,5-b]pyridine is C=CCSC1=CC(C)CC=C1c1nc2c(n1C)NCC(C(F)(F)F)=C2.

What is the InChIKey of 3-methyl-2-(4-methyl-6-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)-6-(trifluoromethyl)-4,5-dihydroimidazo[4,5-b]pyridine?

The InChIKey is QICATPJEVWLFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3S/c1-4-7-25-15-8-11(2)5-6-13(15)16-23-14-9-12(18(19,20)21)10-22-17(14)24(16)3/h4,6,8-9,11,22H,1,5,7,10H2,2-3H3.

What are the key properties of 3-methyl-2-(4-methyl-6-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)-6-(trifluoromethyl)-4,5-dihydroimidazo[4,5-b]pyridine?

3-methyl-2-(4-methyl-6-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)-6-(trifluoromethyl)-4,5-dihydroimidazo[4,5-b]pyridine has a molecular weight of 367.44 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-(4-methyl-6-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)-6-(trifluoromethyl)-4,5-dihydroimidazo[4,5-b]pyridine is sourced from PubChem (CID 163898936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).