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

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

1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea (PubChem CID 123487341) has the molecular formula C34H34F4N6O2S and a molecular weight of 666.75 g/mol. Its IUPAC name is 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea.

Molecular Properties

Compound Name	1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea
PubChem CID	123487341
Molecular Formula	C34H34F4N6O2S
Molecular Weight	666.75 g/mol
Exact Mass	666.24
IUPAC Name	1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea
SMILES	CC(C)c1cc(F)ccc1N1CCCSC1=NC(=O)NC1CCCC1c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChI	InChI=1S/C34H34F4N6O2S/c1-21(2)28-19-24(35)11-16-30(28)43-17-4-18-47-33(43)41-32(45)40-29-6-3-5-27(29)22-7-9-23(10-8-22)31-39-20-44(42-31)25-12-14-26(15-13-25)46-34(36,37)38/h7-16,19-21,27,29H,3-6,17-18H2,1-2H3,(H,40,45)
InChIKey	NTMUREAWBQBWFT-UHFFFAOYSA-N
XLogP	8.44
TPSA	84.64 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.75
LogP ≤ 5	8.44
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-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea?

The IUPAC name of 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea (CID 123487341) is 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea.

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

The canonical SMILES for 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea is CC(C)c1cc(F)ccc1N1CCCSC1=NC(=O)NC1CCCC1c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is NTMUREAWBQBWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F4N6O2S/c1-21(2)28-19-24(35)11-16-30(28)43-17-4-18-47-33(43)41-32(45)40-29-6-3-5-27(29)22-7-9-23(10-8-22)31-39-20-44(42-31)25-12-14-26(15-13-25)46-34(36,37)38/h7-16,19-21,27,29H,3-6,17-18H2,1-2H3,(H,40,45).

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

1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea has a molecular weight of 666.75 g/mol, XLogP of 8.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-fluoro-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea is sourced from PubChem (CID 123487341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).