1-[5-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea

About 1-[5-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea

1-[5-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea (PubChem CID 147954701) has the molecular formula C33H33F3N6O2S and a molecular weight of 634.73 g/mol. Its IUPAC name is 1-[5-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea.

Molecular Properties

Compound Name	1-[5-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea
PubChem CID	147954701
Molecular Formula	C33H33F3N6O2S
Molecular Weight	634.73 g/mol
Exact Mass	634.23
IUPAC Name	1-[5-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea
SMILES	CC1CSC(=NC(=O)NC2Cc3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3C2)N(c2ccccc2C(C)C)C1
InChI	InChI=1S/C33H33F3N6O2S/c1-20(2)28-6-4-5-7-29(28)41-17-21(3)18-45-32(41)39-31(43)38-25-15-22-8-9-23(14-24(22)16-25)30-37-19-42(40-30)26-10-12-27(13-11-26)44-33(34,35)36/h4-14,19-21,25H,15-18H2,1-3H3,(H,38,43)
InChIKey	IOHNYKCSYRYIPH-UHFFFAOYSA-N
XLogP	7.38
TPSA	84.64 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	7.38
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-[5-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea?

The IUPAC name of 1-[5-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea (CID 147954701) is 1-[5-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea.

What is the SMILES notation for 1-[5-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea?

The canonical SMILES for 1-[5-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea is CC1CSC(=NC(=O)NC2Cc3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3C2)N(c2ccccc2C(C)C)C1.

What is the InChIKey of 1-[5-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea?

The InChIKey is IOHNYKCSYRYIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O2S/c1-20(2)28-6-4-5-7-29(28)41-17-21(3)18-45-32(41)39-31(43)38-25-15-22-8-9-23(14-24(22)16-25)30-37-19-42(40-30)26-10-12-27(13-11-26)44-33(34,35)36/h4-14,19-21,25H,15-18H2,1-3H3,(H,38,43).

What are the key properties of 1-[5-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea?

1-[5-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea has a molecular weight of 634.73 g/mol, XLogP of 7.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea is sourced from PubChem (CID 147954701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).