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

C14H20N4O8S2 — CID 57384116

IUPAC1-[(4-sulfamoylbenzoyl)amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
SMILESNS(=O)(=O)c1ccc(C(=O)NNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C14H20N4O8S2/c15-28(24,25)7-3-1-6(2-4-7)12(23)17-18-14(27)16-13-11(22)10(21)9(20)8(5-19)26-13/h1-4,8-11,13,19-22H,5H2,(H,17,23)(H2,15,24,25)(H2,16,18,27)/t8-,9-,10+,11-,13-/m1/s1
InChIKeyWSACTURKHQODAF-BZNQNGANSA-N
MW436.47 g/mol
LogP-3.76
Rot. Bonds4

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

1-[(4-sulfamoylbenzoyl)amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea (PubChem CID 57384116) has the molecular formula C14H20N4O8S2 and a molecular weight of 436.47 g/mol. Its IUPAC name is 1-[(4-sulfamoylbenzoyl)amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(4-sulfamoylbenzoyl)amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
PubChem CID57384116
Molecular FormulaC14H20N4O8S2
Molecular Weight436.47 g/mol
Exact Mass436.07
IUPAC Name1-[(4-sulfamoylbenzoyl)amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
SMILESNS(=O)(=O)c1ccc(C(=O)NNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C14H20N4O8S2/c15-28(24,25)7-3-1-6(2-4-7)12(23)17-18-14(27)16-13-11(22)10(21)9(20)8(5-19)26-13/h1-4,8-11,13,19-22H,5H2,(H,17,23)(H2,15,24,25)(H2,16,18,27)/t8-,9-,10+,11-,13-/m1/s1
InChIKeyWSACTURKHQODAF-BZNQNGANSA-N
XLogP-3.76
TPSA203.47 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 5-3.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-sulfamoyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 164613293
4-sulfamoyl-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 164619991
4-sulfamoyl-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 164625566
1-[(4-sulfamoylbenzoyl)amino]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 57384117
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]oxan-2-yl]methyl acetate
CID 57392250
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]oxan-2-yl]methyl acetate
CID 57394009
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 57394010
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-sulfamoylbenzoyl)amino]thiourea
CID 57396530
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 57397550
1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylbenzoyl)amino]thiourea
CID 57398318
1-[(4-Morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 3169071
1-[[(2R)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 1176481

Frequently Asked Questions

What is the IUPAC name of 1-[(4-sulfamoylbenzoyl)amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The IUPAC name of 1-[(4-sulfamoylbenzoyl)amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea (CID 57384116) is 1-[(4-sulfamoylbenzoyl)amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea.
What is the SMILES notation for 1-[(4-sulfamoylbenzoyl)amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The canonical SMILES for 1-[(4-sulfamoylbenzoyl)amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea is NS(=O)(=O)c1ccc(C(=O)NNC(=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-sulfamoylbenzoyl)amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The InChIKey is WSACTURKHQODAF-BZNQNGANSA-N. The full InChI is InChI=1S/C14H20N4O8S2/c15-28(24,25)7-3-1-6(2-4-7)12(23)17-18-14(27)16-13-11(22)10(21)9(20)8(5-19)26-13/h1-4,8-11,13,19-22H,5H2,(H,17,23)(H2,15,24,25)(H2,16,18,27)/t8-,9-,10+,11-,13-/m1/s1.
What are the key properties of 1-[(4-sulfamoylbenzoyl)amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
1-[(4-sulfamoylbenzoyl)amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea has a molecular weight of 436.47 g/mol, XLogP of -3.76, 4 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-sulfamoylbenzoyl)amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea is sourced from PubChem (CID 57384116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).