3-amino-4-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]furan-2-carbothioamide

C31H32N2O5S — CID 87085624

IUPAC3-amino-4-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]furan-2-carbothioamide
SMILESNC(=S)c1occ(C2OC(COCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)c1N
InChIInChI=1S/C31H32N2O5S/c32-26-24(19-37-29(26)31(33)39)27-30(36-18-23-14-8-3-9-15-23)28(35-17-22-12-6-2-7-13-22)25(38-27)20-34-16-21-10-4-1-5-11-21/h1-15,19,25,27-28,30H,16-18,20,32H2,(H2,33,39)
InChIKeyKWZPQRHJZXQVPP-UHFFFAOYSA-N
MW544.67 g/mol
LogP5.32
Rot. Bonds12

About 3-amino-4-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]furan-2-carbothioamide

3-amino-4-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]furan-2-carbothioamide (PubChem CID 87085624) has the molecular formula C31H32N2O5S and a molecular weight of 544.67 g/mol. Its IUPAC name is 3-amino-4-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]furan-2-carbothioamide.

Molecular Properties

Compound Name3-amino-4-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]furan-2-carbothioamide
PubChem CID87085624
Molecular FormulaC31H32N2O5S
Molecular Weight544.67 g/mol
Exact Mass544.20
IUPAC Name3-amino-4-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]furan-2-carbothioamide
SMILESNC(=S)c1occ(C2OC(COCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)c1N
InChIInChI=1S/C31H32N2O5S/c32-26-24(19-37-29(26)31(33)39)27-30(36-18-23-14-8-3-9-15-23)28(35-17-22-12-6-2-7-13-22)25(38-27)20-34-16-21-10-4-1-5-11-21/h1-15,19,25,27-28,30H,16-18,20,32H2,(H2,33,39)
InChIKeyKWZPQRHJZXQVPP-UHFFFAOYSA-N
XLogP5.32
TPSA102.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-[(2S,3S,4S,5R)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]furan-2-carboxylate
CID 167132864
4-amino-5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-pyrazole-3-carbothioamide
CID 23255159
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbothioamide
CID 146019195
2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 23080574
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,3-oxazole-2-carboxamide
CID 154664850
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2S,3R,4R,5R)-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-amine
CID 171557955

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]furan-2-carbothioamide?
The IUPAC name of 3-amino-4-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]furan-2-carbothioamide (CID 87085624) is 3-amino-4-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]furan-2-carbothioamide.
What is the SMILES notation for 3-amino-4-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]furan-2-carbothioamide?
The canonical SMILES for 3-amino-4-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]furan-2-carbothioamide is NC(=S)c1occ(C2OC(COCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)c1N.
What is the InChIKey of 3-amino-4-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]furan-2-carbothioamide?
The InChIKey is KWZPQRHJZXQVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5S/c32-26-24(19-37-29(26)31(33)39)27-30(36-18-23-14-8-3-9-15-23)28(35-17-22-12-6-2-7-13-22)25(38-27)20-34-16-21-10-4-1-5-11-21/h1-15,19,25,27-28,30H,16-18,20,32H2,(H2,33,39).
What are the key properties of 3-amino-4-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]furan-2-carbothioamide?
3-amino-4-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]furan-2-carbothioamide has a molecular weight of 544.67 g/mol, XLogP of 5.32, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]furan-2-carbothioamide is sourced from PubChem (CID 87085624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).