[8-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate

C24H21ClF6N4O3S — CID 87246180

About [8-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate

[8-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (PubChem CID 87246180) has the molecular formula C24H21ClF6N4O3S and a molecular weight of 594.97 g/mol. Its IUPAC name is [8-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [8-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
• PubChem CID: 87246180
• Molecular Formula: C24H21ClF6N4O3S
• Molecular Weight: 594.97 g/mol
• Exact Mass: 594.09
• IUPAC Name: [8-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
• SMILES: O=C(NCc1ccc(Cl)cc1)OC1=NOC2(CCN(C(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1
• InChI: InChI=1S/C24H21ClF6N4O3S/c25-17-3-1-14(2-4-17)13-32-21(36)37-19-12-22(38-34-19)5-7-35(8-6-22)20(39)33-18-10-15(23(26,27)28)9-16(11-18)24(29,30)31/h1-4,9-11H,5-8,12-13H2,(H,32,36)(H,33,39)
• InChIKey: KVVNQVPDRAFHSY-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.97
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?

The IUPAC name of [8-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (CID 87246180) is [8-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.

What is the SMILES notation for [8-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?

The canonical SMILES for [8-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is O=C(NCc1ccc(Cl)cc1)OC1=NOC2(CCN(C(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1.

What is the InChIKey of [8-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?

The InChIKey is KVVNQVPDRAFHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF6N4O3S/c25-17-3-1-14(2-4-17)13-32-21(36)37-19-12-22(38-34-19)5-7-35(8-6-22)20(39)33-18-10-15(23(26,27)28)9-16(11-18)24(29,30)31/h1-4,9-11H,5-8,12-13H2,(H,32,36)(H,33,39).

What are the key properties of [8-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?

[8-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate has a molecular weight of 594.97 g/mol, XLogP of 6.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 87246180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).