[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate

C25H22F3N3O4S — CID 11867382

About [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate

[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 11867382) has the molecular formula C25H22F3N3O4S and a molecular weight of 517.53 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 11867382
• Molecular Formula: C25H22F3N3O4S
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.13
• IUPAC Name: [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=S)Nc1cccc2ccccc12
• InChI: InChI=1S/C25H22F3N3O4S/c26-25(27,28)15-7-4-8-16(11-15)29-24(32)35-20-13-34-21-19(12-33-22(20)21)31-23(36)30-18-10-3-6-14-5-1-2-9-17(14)18/h1-11,19-22H,12-13H2,(H,29,32)(H2,30,31,36)/t19-,20+,21+,22+/m0/s1
• InChIKey: AGEWJEWOAFEYAR-DXBBTUNJSA-N
• XLogP: 4.93
• TPSA: 80.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
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 [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?

The IUPAC name of [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 11867382) is [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

What is the SMILES notation for [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?

The canonical SMILES for [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=S)Nc1cccc2ccccc12.

What is the InChIKey of [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?

The InChIKey is AGEWJEWOAFEYAR-DXBBTUNJSA-N. The full InChI is InChI=1S/C25H22F3N3O4S/c26-25(27,28)15-7-4-8-16(11-15)29-24(32)35-20-13-34-21-19(12-33-22(20)21)31-23(36)30-18-10-3-6-14-5-1-2-9-17(14)18/h1-11,19-22H,12-13H2,(H,29,32)(H2,30,31,36)/t19-,20+,21+,22+/m0/s1.

What are the key properties of [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?

[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 517.53 g/mol, XLogP of 4.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 11867382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).