(1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea

C33H35F3N6OS2 — CID 134486923

About (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea

(1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea (PubChem CID 134486923) has the molecular formula C33H35F3N6OS2 and a molecular weight of 652.81 g/mol. Its IUPAC name is (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea
• PubChem CID: 134486923
• Molecular Formula: C33H35F3N6OS2
• Molecular Weight: 652.81 g/mol
• Exact Mass: 652.23
• IUPAC Name: (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea
• SMILES: Cc1ccc(C(C)C)c(N2CCCS/C2=N\C(=S)NCC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C33H35F3N6OS2/c1-21(2)28-15-6-22(3)18-29(28)41-16-5-17-45-32(41)39-31(44)37-19-23(4)24-7-9-25(10-8-24)30-38-20-42(40-30)26-11-13-27(14-12-26)43-33(34,35)36/h6-15,18,20-21,23H,5,16-17,19H2,1-4H3,(H,37,44)/b39-32-
• InChIKey: UVWFRHHFVNQKNI-IJGATTDUSA-N
• XLogP: 8.24
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.81
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea?

The IUPAC name of (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea (CID 134486923) is (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea.

What is the SMILES notation for (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea?

The canonical SMILES for (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea is Cc1ccc(C(C)C)c(N2CCCS/C2=N\C(=S)NCC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea?

The InChIKey is UVWFRHHFVNQKNI-IJGATTDUSA-N. The full InChI is InChI=1S/C33H35F3N6OS2/c1-21(2)28-15-6-22(3)18-29(28)41-16-5-17-45-32(41)39-31(44)37-19-23(4)24-7-9-25(10-8-24)30-38-20-42(40-30)26-11-13-27(14-12-26)43-33(34,35)36/h6-15,18,20-21,23H,5,16-17,19H2,1-4H3,(H,37,44)/b39-32-.

What are the key properties of (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea?

(1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea has a molecular weight of 652.81 g/mol, XLogP of 8.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea is sourced from PubChem (CID 134486923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).