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

C14H21N3O7S2 — CID 57403496

IUPAC1-[(4-sulfamoylphenyl)methyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
SMILESNS(=O)(=O)c1ccc(CNC(=S)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C14H21N3O7S2/c15-26(22,23)8-3-1-7(2-4-8)5-16-14(25)17-13-12(21)11(20)10(19)9(6-18)24-13/h1-4,9-13,18-21H,5-6H2,(H2,15,22,23)(H2,16,17,25)/t9-,10+,11+,12-,13-/m1/s1
InChIKeyAXCCCZJZUNRODT-KSSYENDESA-N
MW407.47 g/mol
LogP-2.90
Rot. Bonds5

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

1-[(4-sulfamoylphenyl)methyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea (PubChem CID 57403496) has the molecular formula C14H21N3O7S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[(4-sulfamoylphenyl)methyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(4-sulfamoylphenyl)methyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
PubChem CID57403496
Molecular FormulaC14H21N3O7S2
Molecular Weight407.47 g/mol
Exact Mass407.08
IUPAC Name1-[(4-sulfamoylphenyl)methyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
SMILESNS(=O)(=O)c1ccc(CNC(=S)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C14H21N3O7S2/c15-26(22,23)8-3-1-7(2-4-8)5-16-14(25)17-13-12(21)11(20)10(19)9(6-18)24-13/h1-4,9-13,18-21H,5-6H2,(H2,15,22,23)(H2,16,17,25)/t9-,10+,11+,12-,13-/m1/s1
InChIKeyAXCCCZJZUNRODT-KSSYENDESA-N
XLogP-2.90
TPSA174.37 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 5-2.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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 1-[(4-sulfamoylphenyl)methyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The IUPAC name of 1-[(4-sulfamoylphenyl)methyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea (CID 57403496) is 1-[(4-sulfamoylphenyl)methyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea.
What is the SMILES notation for 1-[(4-sulfamoylphenyl)methyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The canonical SMILES for 1-[(4-sulfamoylphenyl)methyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea is NS(=O)(=O)c1ccc(CNC(=S)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 1-[(4-sulfamoylphenyl)methyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The InChIKey is AXCCCZJZUNRODT-KSSYENDESA-N. The full InChI is InChI=1S/C14H21N3O7S2/c15-26(22,23)8-3-1-7(2-4-8)5-16-14(25)17-13-12(21)11(20)10(19)9(6-18)24-13/h1-4,9-13,18-21H,5-6H2,(H2,15,22,23)(H2,16,17,25)/t9-,10+,11+,12-,13-/m1/s1.
What are the key properties of 1-[(4-sulfamoylphenyl)methyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
1-[(4-sulfamoylphenyl)methyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea has a molecular weight of 407.47 g/mol, XLogP of -2.90, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-sulfamoylphenyl)methyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea is sourced from PubChem (CID 57403496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).