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

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

1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea (PubChem CID 123399501) has the molecular formula C32H32F4N6O2S and a molecular weight of 640.71 g/mol. Its IUPAC name is 1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea.

Molecular Properties

Compound Name	1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea
PubChem CID	123399501
Molecular Formula	C32H32F4N6O2S
Molecular Weight	640.71 g/mol
Exact Mass	640.22
IUPAC Name	1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea
SMILES	CCc1ccccc1N1C(=NC(=O)NC(C)C(F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCCC1C
InChI	InChI=1S/C32H32F4N6O2S/c1-4-22-7-5-6-8-27(22)42-20(2)17-18-45-31(42)39-30(43)38-21(3)28(33)23-9-11-24(12-10-23)29-37-19-41(40-29)25-13-15-26(16-14-25)44-32(34,35)36/h5-16,19-21,28H,4,17-18H2,1-3H3,(H,38,43)
InChIKey	YIYWHMMCXBEMJE-UHFFFAOYSA-N
XLogP	7.89
TPSA	84.64 Å²
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	640.71
LogP ≤ 5	7.89
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-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea?

The IUPAC name of 1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea (CID 123399501) is 1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea.

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

The canonical SMILES for 1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea is CCc1ccccc1N1C(=NC(=O)NC(C)C(F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCCC1C.

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

The InChIKey is YIYWHMMCXBEMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N6O2S/c1-4-22-7-5-6-8-27(22)42-20(2)17-18-45-31(42)39-30(43)38-21(3)28(33)23-9-11-24(12-10-23)29-37-19-41(40-29)25-13-15-26(16-14-25)44-32(34,35)36/h5-16,19-21,28H,4,17-18H2,1-3H3,(H,38,43).

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

1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea has a molecular weight of 640.71 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-ethylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea is sourced from PubChem (CID 123399501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).