1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]thiourea

C28H28N2O9S — CID 118580385

About 1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]thiourea

1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]thiourea (PubChem CID 118580385) has the molecular formula C28H28N2O9S and a molecular weight of 568.60 g/mol. Its IUPAC name is 1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]thiourea
• PubChem CID: 118580385
• Molecular Formula: C28H28N2O9S
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.15
• IUPAC Name: 1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]thiourea
• SMILES: O=c1ccc2c(-c3ccc(NC(=S)NCCO[C@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc3)c3ccc(O)cc3oc-2c1
• InChI: InChI=1S/C28H28N2O9S/c31-13-22-24(34)25(35)26(36)27(39-22)37-10-9-29-28(40)30-15-3-1-14(2-4-15)23-18-7-5-16(32)11-20(18)38-21-12-17(33)6-8-19(21)23/h1-8,11-12,22,24-27,31-32,34-36H,9-10,13H2,(H2,29,30,40)/t22?,24-,25+,26?,27+/m1/s1
• InChIKey: SNEAWMVKSUVDOT-LRSMYOASSA-N
• XLogP: 1.37
• TPSA: 173.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]thiourea?

The IUPAC name of 1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]thiourea (CID 118580385) is 1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]thiourea.

What is the SMILES notation for 1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]thiourea?

The canonical SMILES for 1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]thiourea is O=c1ccc2c(-c3ccc(NC(=S)NCCO[C@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc3)c3ccc(O)cc3oc-2c1.

What is the InChIKey of 1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]thiourea?

The InChIKey is SNEAWMVKSUVDOT-LRSMYOASSA-N. The full InChI is InChI=1S/C28H28N2O9S/c31-13-22-24(34)25(35)26(36)27(39-22)37-10-9-29-28(40)30-15-3-1-14(2-4-15)23-18-7-5-16(32)11-20(18)38-21-12-17(33)6-8-19(21)23/h1-8,11-12,22,24-27,31-32,34-36H,9-10,13H2,(H2,29,30,40)/t22?,24-,25+,26?,27+/m1/s1.

What are the key properties of 1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]thiourea?

1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]thiourea has a molecular weight of 568.60 g/mol, XLogP of 1.37, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]thiourea is sourced from PubChem (CID 118580385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).