(3Z)-1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea

C32H31F3N6O2S — CID 90439023

About (3Z)-1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea

(3Z)-1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea (PubChem CID 90439023) has the molecular formula C32H31F3N6O2S and a molecular weight of 620.70 g/mol. Its IUPAC name is (3Z)-1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea
• PubChem CID: 90439023
• Molecular Formula: C32H31F3N6O2S
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.22
• IUPAC Name: (3Z)-1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea
• SMILES: Cc1cc(C)c(N2CCCS/C2=N\C(=O)NC2(c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)CC2)c(C)c1
• InChI: InChI=1S/C32H31F3N6O2S/c1-20-17-21(2)27(22(3)18-20)40-15-4-16-44-30(40)37-29(42)38-31(13-14-31)24-7-5-23(6-8-24)28-36-19-41(39-28)25-9-11-26(12-10-25)43-32(33,34)35/h5-12,17-19H,4,13-16H2,1-3H3,(H,38,42)/b37-30-
• InChIKey: SUYMRDUWVGHESV-ONQIKCEGSA-N
• XLogP: 7.46
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea?

The IUPAC name of (3Z)-1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea (CID 90439023) is (3Z)-1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea.

What is the SMILES notation for (3Z)-1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea?

The canonical SMILES for (3Z)-1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea is Cc1cc(C)c(N2CCCS/C2=N\C(=O)NC2(c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)CC2)c(C)c1.

What is the InChIKey of (3Z)-1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea?

The InChIKey is SUYMRDUWVGHESV-ONQIKCEGSA-N. The full InChI is InChI=1S/C32H31F3N6O2S/c1-20-17-21(2)27(22(3)18-20)40-15-4-16-44-30(40)37-29(42)38-31(13-14-31)24-7-5-23(6-8-24)28-36-19-41(39-28)25-9-11-26(12-10-25)43-32(33,34)35/h5-12,17-19H,4,13-16H2,1-3H3,(H,38,42)/b37-30-.

What are the key properties of (3Z)-1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea?

(3Z)-1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea has a molecular weight of 620.70 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea is sourced from PubChem (CID 90439023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).