1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea

C32H31F3N6O2S — CID 154046491

About 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea

1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea (PubChem CID 154046491) has the molecular formula C32H31F3N6O2S and a molecular weight of 620.70 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea.

Molecular Properties

• Compound Name: 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea
• PubChem CID: 154046491
• Molecular Formula: C32H31F3N6O2S
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.22
• IUPAC Name: 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea
• SMILES: Cc1cccc(C)c1N1C(=NC(=O)NC2(c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)CC2)SCCC1C
• InChI: InChI=1S/C32H31F3N6O2S/c1-20-5-4-6-21(2)27(20)41-22(3)15-18-44-30(41)37-29(42)38-31(16-17-31)24-9-7-23(8-10-24)28-36-19-40(39-28)25-11-13-26(14-12-25)43-32(33,34)35/h4-14,19,22H,15-18H2,1-3H3,(H,38,42)
• InChIKey: IDYIYULMPMNRKD-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea?

The IUPAC name of 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea (CID 154046491) is 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea.

What is the SMILES notation for 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea?

The canonical SMILES for 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea is Cc1cccc(C)c1N1C(=NC(=O)NC2(c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)CC2)SCCC1C.

What is the InChIKey of 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea?

The InChIKey is IDYIYULMPMNRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O2S/c1-20-5-4-6-21(2)27(20)41-22(3)15-18-44-30(41)37-29(42)38-31(16-17-31)24-9-7-23(8-10-24)28-36-19-40(39-28)25-11-13-26(14-12-25)43-32(33,34)35/h4-14,19,22H,15-18H2,1-3H3,(H,38,42).

What are the key properties of 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea?

1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea has a molecular weight of 620.70 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea is sourced from PubChem (CID 154046491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).