1-[2-[[methyl(propylidene)-λ4-sulfanyl]amino]ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea

C27H35F3N4O2S — CID 143698652

About 1-[2-[[methyl(propylidene)-λ4-sulfanyl]amino]ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea

1-[2-[[methyl(propylidene)-λ4-sulfanyl]amino]ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea (PubChem CID 143698652) has the molecular formula C27H35F3N4O2S and a molecular weight of 536.66 g/mol. Its IUPAC name is 1-[2-[[methyl(propylidene)-λ4-sulfanyl]amino]ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[[methyl(propylidene)-λ4-sulfanyl]amino]ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea
• PubChem CID: 143698652
• Molecular Formula: C27H35F3N4O2S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.24
• IUPAC Name: 1-[2-[[methyl(propylidene)-λ4-sulfanyl]amino]ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea
• SMILES: CCC=S(C)NCCNC(=O)Nc1cc(C(=O)N2CCC(c3ccc(C(F)(F)F)cc3)CC2)ccc1C
• InChI: InChI=1S/C27H35F3N4O2S/c1-4-17-37(3)32-14-13-31-26(36)33-24-18-22(6-5-19(24)2)25(35)34-15-11-21(12-16-34)20-7-9-23(10-8-20)27(28,29)30/h5-10,17-18,21,32H,4,11-16H2,1-3H3,(H2,31,33,36)
• InChIKey: MIACQRYCVGEMIA-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[methyl(propylidene)-λ4-sulfanyl]amino]ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea?

The IUPAC name of 1-[2-[[methyl(propylidene)-λ4-sulfanyl]amino]ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea (CID 143698652) is 1-[2-[[methyl(propylidene)-λ4-sulfanyl]amino]ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea.

What is the SMILES notation for 1-[2-[[methyl(propylidene)-λ4-sulfanyl]amino]ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea?

The canonical SMILES for 1-[2-[[methyl(propylidene)-λ4-sulfanyl]amino]ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea is CCC=S(C)NCCNC(=O)Nc1cc(C(=O)N2CCC(c3ccc(C(F)(F)F)cc3)CC2)ccc1C.

What is the InChIKey of 1-[2-[[methyl(propylidene)-λ4-sulfanyl]amino]ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea?

The InChIKey is MIACQRYCVGEMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O2S/c1-4-17-37(3)32-14-13-31-26(36)33-24-18-22(6-5-19(24)2)25(35)34-15-11-21(12-16-34)20-7-9-23(10-8-20)27(28,29)30/h5-10,17-18,21,32H,4,11-16H2,1-3H3,(H2,31,33,36).

What are the key properties of 1-[2-[[methyl(propylidene)-λ4-sulfanyl]amino]ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea?

1-[2-[[methyl(propylidene)-λ4-sulfanyl]amino]ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea has a molecular weight of 536.66 g/mol, XLogP of 5.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[methyl(propylidene)-λ4-sulfanyl]amino]ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea is sourced from PubChem (CID 143698652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).