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

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

1-[3-(4-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (PubChem CID 123531291) has the molecular formula C35H39F3N6O3S and a molecular weight of 680.80 g/mol. Its IUPAC name is 1-[3-(4-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

Molecular Properties

Compound Name	1-[3-(4-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
PubChem CID	123531291
Molecular Formula	C35H39F3N6O3S
Molecular Weight	680.80 g/mol
Exact Mass	680.28
IUPAC Name	1-[3-(4-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
SMILES	COc1ccc(N2C(=NC(=O)NCCC(C)c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCCC2C)c(C(C)C)c1
InChI	InChI=1S/C35H39F3N6O3S/c1-22(2)30-20-29(46-5)14-15-31(30)44-24(4)17-19-48-34(44)41-33(45)39-18-16-23(3)25-6-8-26(9-7-25)32-40-21-43(42-32)27-10-12-28(13-11-27)47-35(36,37)38/h6-15,20-24H,16-19H2,1-5H3,(H,39,45)
InChIKey	QCKQVRUMJJOMMG-UHFFFAOYSA-N
XLogP	8.56
TPSA	93.87 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.80
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 1-[3-(4-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (CID 123531291) is 1-[3-(4-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

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

The canonical SMILES for 1-[3-(4-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is COc1ccc(N2C(=NC(=O)NCCC(C)c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCCC2C)c(C(C)C)c1.

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

The InChIKey is QCKQVRUMJJOMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N6O3S/c1-22(2)30-20-29(46-5)14-15-31(30)44-24(4)17-19-48-34(44)41-33(45)39-18-16-23(3)25-6-8-26(9-7-25)32-40-21-43(42-32)27-10-12-28(13-11-27)47-35(36,37)38/h6-15,20-24H,16-19H2,1-5H3,(H,39,45).

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

1-[3-(4-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea has a molecular weight of 680.80 g/mol, XLogP of 8.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is sourced from PubChem (CID 123531291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).