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

C15H23N3O7S2 — CID 57399233

IUPAC1-[2-(4-sulfamoylphenyl)ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
SMILESNS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C15H23N3O7S2/c16-27(23,24)9-3-1-8(2-4-9)5-6-17-15(26)18-14-13(22)12(21)11(20)10(7-19)25-14/h1-4,10-14,19-22H,5-7H2,(H2,16,23,24)(H2,17,18,26)/t10-,11-,12+,13-,14-/m1/s1
InChIKeyJEATYFJZADYIEM-RKQHYHRCSA-N
MW421.50 g/mol
LogP-2.86
Rot. Bonds6

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

1-[2-(4-sulfamoylphenyl)ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea (PubChem CID 57399233) has the molecular formula C15H23N3O7S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[2-(4-sulfamoylphenyl)ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea.

Molecular Properties

Compound Name1-[2-(4-sulfamoylphenyl)ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
PubChem CID57399233
Molecular FormulaC15H23N3O7S2
Molecular Weight421.50 g/mol
Exact Mass421.10
IUPAC Name1-[2-(4-sulfamoylphenyl)ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
SMILESNS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C15H23N3O7S2/c16-27(23,24)9-3-1-8(2-4-9)5-6-17-15(26)18-14-13(22)12(21)11(20)10(7-19)25-14/h1-4,10-14,19-22H,5-7H2,(H2,16,23,24)(H2,17,18,26)/t10-,11-,12+,13-,14-/m1/s1
InChIKeyJEATYFJZADYIEM-RKQHYHRCSA-N
XLogP-2.86
TPSA174.37 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 5-2.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 44430517
CID 44430517
CID 57383964
CID 57383964
CID 57383965
CID 57383965
CID 57384115
CID 57384115
CID 57395770
CID 57395770
CID 57395771
CID 57395771
CID 57396529
CID 57396529
CID 57398319
CID 57398319
CID 57399231
CID 57399231
CID 57401764
CID 57401764
CID 57402748
CID 57402748
CID 57403496
CID 57403496

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-sulfamoylphenyl)ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The IUPAC name of 1-[2-(4-sulfamoylphenyl)ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea (CID 57399233) is 1-[2-(4-sulfamoylphenyl)ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea.
What is the SMILES notation for 1-[2-(4-sulfamoylphenyl)ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The canonical SMILES for 1-[2-(4-sulfamoylphenyl)ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea is NS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 1-[2-(4-sulfamoylphenyl)ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The InChIKey is JEATYFJZADYIEM-RKQHYHRCSA-N. The full InChI is InChI=1S/C15H23N3O7S2/c16-27(23,24)9-3-1-8(2-4-9)5-6-17-15(26)18-14-13(22)12(21)11(20)10(7-19)25-14/h1-4,10-14,19-22H,5-7H2,(H2,16,23,24)(H2,17,18,26)/t10-,11-,12+,13-,14-/m1/s1.
What are the key properties of 1-[2-(4-sulfamoylphenyl)ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
1-[2-(4-sulfamoylphenyl)ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea has a molecular weight of 421.50 g/mol, XLogP of -2.86, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-sulfamoylphenyl)ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea is sourced from PubChem (CID 57399233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).