[(3S,3aR,6R,6aS)-3-[(4-fluorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate

C20H20FN3O4S — CID 11883353

IUPAC[(3S,3aR,6R,6aS)-3-[(4-fluorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C20H20FN3O4S/c21-12-6-8-14(9-7-12)22-19(29)24-15-10-26-18-16(11-27-17(15)18)28-20(25)23-13-4-2-1-3-5-13/h1-9,15-18H,10-11H2,(H,23,25)(H2,22,24,29)/t15-,16+,17+,18+/m0/s1
InChIKeyNXQRXZRCVUULLX-BSDSXHPESA-N
MW417.46 g/mol
LogP2.90
Rot. Bonds4

About [(3S,3aR,6R,6aS)-3-[(4-fluorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate

[(3S,3aR,6R,6aS)-3-[(4-fluorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate (PubChem CID 11883353) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-[(4-fluorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-[(4-fluorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
PubChem CID11883353
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name[(3S,3aR,6R,6aS)-3-[(4-fluorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C20H20FN3O4S/c21-12-6-8-14(9-7-12)22-19(29)24-15-10-26-18-16(11-27-17(15)18)28-20(25)23-13-4-2-1-3-5-13/h1-9,15-18H,10-11H2,(H,23,25)(H2,22,24,29)/t15-,16+,17+,18+/m0/s1
InChIKeyNXQRXZRCVUULLX-BSDSXHPESA-N
XLogP2.90
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,3aR,6R,6aS)-3-[(4-fluorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-[(4-fluorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-[(4-fluorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate (CID 11883353) is [(3S,3aR,6R,6aS)-3-[(4-fluorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-[(4-fluorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-[(4-fluorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate is O=C(Nc1ccccc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=S)Nc1ccc(F)cc1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-[(4-fluorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
The InChIKey is NXQRXZRCVUULLX-BSDSXHPESA-N. The full InChI is InChI=1S/C20H20FN3O4S/c21-12-6-8-14(9-7-12)22-19(29)24-15-10-26-18-16(11-27-17(15)18)28-20(25)23-13-4-2-1-3-5-13/h1-9,15-18H,10-11H2,(H,23,25)(H2,22,24,29)/t15-,16+,17+,18+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-[(4-fluorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
[(3S,3aR,6R,6aS)-3-[(4-fluorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate has a molecular weight of 417.46 g/mol, XLogP of 2.90, 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-[(4-fluorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate is sourced from PubChem (CID 11883353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).