(1S,2S,3R,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide

C13H16N2O5S — CID 56668321

IUPAC(1S,2S,3R,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide
SMILESO[C@@H]1[C@@H](O)[C@H](O)[C@@]2(O)CO[C@H]1N2C(=S)Nc1ccccc1
InChIInChI=1S/C13H16N2O5S/c16-8-9(17)11-15(13(19,6-20-11)10(8)18)12(21)14-7-4-2-1-3-5-7/h1-5,8-11,16-19H,6H2,(H,14,21)/t8-,9-,10+,11-,13+/m1/s1
InChIKeyQWFDQHYMIOOCHP-HMUNZLOLSA-N
MW312.35 g/mol
LogP-1.17
Rot. Bonds1

About (1S,2S,3R,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide

(1S,2S,3R,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide (PubChem CID 56668321) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is (1S,2S,3R,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide.

Molecular Properties

Compound Name(1S,2S,3R,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide
PubChem CID56668321
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name(1S,2S,3R,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide
SMILESO[C@@H]1[C@@H](O)[C@H](O)[C@@]2(O)CO[C@H]1N2C(=S)Nc1ccccc1
InChIInChI=1S/C13H16N2O5S/c16-8-9(17)11-15(13(19,6-20-11)10(8)18)12(21)14-7-4-2-1-3-5-7/h1-5,8-11,16-19H,6H2,(H,14,21)/t8-,9-,10+,11-,13+/m1/s1
InChIKeyQWFDQHYMIOOCHP-HMUNZLOLSA-N
XLogP-1.17
TPSA105.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide?
The IUPAC name of (1S,2S,3R,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide (CID 56668321) is (1S,2S,3R,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide.
What is the SMILES notation for (1S,2S,3R,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide?
The canonical SMILES for (1S,2S,3R,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide is O[C@@H]1[C@@H](O)[C@H](O)[C@@]2(O)CO[C@H]1N2C(=S)Nc1ccccc1.
What is the InChIKey of (1S,2S,3R,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide?
The InChIKey is QWFDQHYMIOOCHP-HMUNZLOLSA-N. The full InChI is InChI=1S/C13H16N2O5S/c16-8-9(17)11-15(13(19,6-20-11)10(8)18)12(21)14-7-4-2-1-3-5-7/h1-5,8-11,16-19H,6H2,(H,14,21)/t8-,9-,10+,11-,13+/m1/s1.
What are the key properties of (1S,2S,3R,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide?
(1S,2S,3R,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide has a molecular weight of 312.35 g/mol, XLogP of -1.17, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide is sourced from PubChem (CID 56668321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).