1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea

C21H33N3O12S2 — CID 57398319

IUPAC1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESNS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H33N3O12S2/c22-38(32,33)10-3-1-9(2-4-10)5-6-23-21(37)24-19-16(30)15(29)18(12(8-26)34-19)36-20-17(31)14(28)13(27)11(7-25)35-20/h1-4,11-20,25-31H,5-8H2,(H2,22,32,33)(H2,23,24,37)/t11-,12-,13+,14+,15-,16-,17-,18-,19-,20+/m1/s1
InChIKeyQCRSWRRWTNXQPE-YAIANMIZSA-N
MW583.64 g/mol
LogP-5.04
Rot. Bonds9

About 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea

1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea (PubChem CID 57398319) has the molecular formula C21H33N3O12S2 and a molecular weight of 583.64 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
PubChem CID57398319
Molecular FormulaC21H33N3O12S2
Molecular Weight583.64 g/mol
Exact Mass583.15
IUPAC Name1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESNS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H33N3O12S2/c22-38(32,33)10-3-1-9(2-4-10)5-6-23-21(37)24-19-16(30)15(29)18(12(8-26)34-19)36-20-17(31)14(28)13(27)11(7-25)35-20/h1-4,11-20,25-31H,5-8H2,(H2,22,32,33)(H2,23,24,37)/t11-,12-,13+,14+,15-,16-,17-,18-,19-,20+/m1/s1
InChIKeyQCRSWRRWTNXQPE-YAIANMIZSA-N
XLogP-5.04
TPSA253.52 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 5-5.04
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-(4-sulfamoylphenyl)thiourea
CID 57394772
3-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 71725428
3-[3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 71725516
1-(4-sulfamoylphenyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 57394771
4-sulfamoyl-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 164625566
N-[(2R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-iodoacetamide
CID 89112026
4-sulfamoyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 164613293
4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide
CID 23424116
1-methyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 7943075
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;sulfuric acid;hydrate
CID 159962730
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 18557108
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-[2-(4-hydroxyphenyl)ethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25115883

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The IUPAC name of 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea (CID 57398319) is 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The canonical SMILES for 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea is NS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The InChIKey is QCRSWRRWTNXQPE-YAIANMIZSA-N. The full InChI is InChI=1S/C21H33N3O12S2/c22-38(32,33)10-3-1-9(2-4-10)5-6-23-21(37)24-19-16(30)15(29)18(12(8-26)34-19)36-20-17(31)14(28)13(27)11(7-25)35-20/h1-4,11-20,25-31H,5-8H2,(H2,22,32,33)(H2,23,24,37)/t11-,12-,13+,14+,15-,16-,17-,18-,19-,20+/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea has a molecular weight of 583.64 g/mol, XLogP of -5.04, 9 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea is sourced from PubChem (CID 57398319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).