1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea

C31H31F3N6O2S — CID 159044149

About 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea

1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea (PubChem CID 159044149) has the molecular formula C31H31F3N6O2S and a molecular weight of 608.69 g/mol. Its IUPAC name is 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
• PubChem CID: 159044149
• Molecular Formula: C31H31F3N6O2S
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.22
• IUPAC Name: 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
• SMILES: Cc1cccc(N2CCCSC2=NC(=O)NCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1C(C)C
• InChI: InChI=1S/C31H31F3N6O2S/c1-20(2)27-21(3)6-4-7-26(27)39-16-5-17-43-30(39)37-29(41)35-18-22-8-10-23(11-9-22)28-36-19-40(38-28)24-12-14-25(15-13-24)42-31(32,33)34/h4,6-15,19-20H,5,16-18H2,1-3H3,(H,35,41)
• InChIKey: JWLDFYHQRLYTDO-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	7.47
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-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea?

The IUPAC name of 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea (CID 159044149) is 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea.

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

The canonical SMILES for 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea is Cc1cccc(N2CCCSC2=NC(=O)NCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1C(C)C.

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

The InChIKey is JWLDFYHQRLYTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O2S/c1-20(2)27-21(3)6-4-7-26(27)39-16-5-17-43-30(39)37-29(41)35-18-22-8-10-23(11-9-22)28-36-19-40(38-28)24-12-14-25(15-13-24)42-31(32,33)34/h4,6-15,19-20H,5,16-18H2,1-3H3,(H,35,41).

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

1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea has a molecular weight of 608.69 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea is sourced from PubChem (CID 159044149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).