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

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

1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (PubChem CID 154046504) has the molecular formula C34H37F3N6O2S and a molecular weight of 650.77 g/mol. Its IUPAC name is 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

Molecular Properties

Compound Name	1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
PubChem CID	154046504
Molecular Formula	C34H37F3N6O2S
Molecular Weight	650.77 g/mol
Exact Mass	650.27
IUPAC Name	1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
SMILES	Cc1cccc(N2CCCSC2=NC(=O)NCC(C)Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1C(C)C
InChI	InChI=1S/C34H37F3N6O2S/c1-22(2)30-24(4)7-5-8-29(30)42-17-6-18-46-33(42)40-32(44)38-20-23(3)19-25-9-11-26(12-10-25)31-39-21-43(41-31)27-13-15-28(16-14-27)45-34(35,36)37/h5,7-16,21-23H,6,17-20H2,1-4H3,(H,38,44)
InChIKey	FPUHOJZSMGETHY-UHFFFAOYSA-N
XLogP	8.15
TPSA	84.64 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.77
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (CID 154046504) is 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

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

The canonical SMILES for 1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is Cc1cccc(N2CCCSC2=NC(=O)NCC(C)Cc2ccc(-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-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The InChIKey is FPUHOJZSMGETHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N6O2S/c1-22(2)30-24(4)7-5-8-29(30)42-17-6-18-46-33(42)40-32(44)38-20-23(3)19-25-9-11-26(12-10-25)31-39-21-43(41-31)27-13-15-28(16-14-27)45-34(35,36)37/h5,7-16,21-23H,6,17-20H2,1-4H3,(H,38,44).

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

1-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea has a molecular weight of 650.77 g/mol, XLogP of 8.15, 9 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-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is sourced from PubChem (CID 154046504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).