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

C32H31F3N6O2S — CID 147067715

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

1-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-enyl]urea (PubChem CID 147067715) has the molecular formula C32H31F3N6O2S and a molecular weight of 620.70 g/mol. Its IUPAC name is 1-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-enyl]urea.

Molecular Properties

• Compound Name: 1-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-enyl]urea
• PubChem CID: 147067715
• Molecular Formula: C32H31F3N6O2S
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.22
• IUPAC Name: 1-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-enyl]urea
• SMILES: C/C(=C\NC(=O)N=C1SCCCN1c1ccccc1C(C)C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H31F3N6O2S/c1-21(2)27-7-4-5-8-28(27)40-17-6-18-44-31(40)38-30(42)36-19-22(3)23-9-11-24(12-10-23)29-37-20-41(39-29)25-13-15-26(16-14-25)43-32(33,34)35/h4-5,7-16,19-21H,6,17-18H2,1-3H3,(H,36,42)/b22-19+,38-31?
• InChIKey: BELBQXQUZMSYAV-HXQAJSEASA-N
• XLogP: 8.03
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	8.03
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-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-enyl]urea?

The IUPAC name of 1-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-enyl]urea (CID 147067715) is 1-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-enyl]urea.

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

The canonical SMILES for 1-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-enyl]urea is C/C(=C\NC(=O)N=C1SCCCN1c1ccccc1C(C)C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is BELBQXQUZMSYAV-HXQAJSEASA-N. The full InChI is InChI=1S/C32H31F3N6O2S/c1-21(2)27-7-4-5-8-28(27)40-17-6-18-44-31(40)38-30(42)36-19-22(3)23-9-11-24(12-10-23)29-37-20-41(39-29)25-13-15-26(16-14-25)43-32(33,34)35/h4-5,7-16,19-21H,6,17-18H2,1-3H3,(H,36,42)/b22-19+,38-31?.

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

1-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-enyl]urea has a molecular weight of 620.70 g/mol, XLogP of 8.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[(E)-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-enyl]urea is sourced from PubChem (CID 147067715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).