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

C25H32N2O12S — CID 101044992

IUPAC1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea
SMILESOC[C@H]1O[C@H](Oc2ccc(NC(=S)Nc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H32N2O12S/c28-9-15-17(30)19(32)21(34)23(38-15)36-13-5-1-11(2-6-13)26-25(40)27-12-3-7-14(8-4-12)37-24-22(35)20(33)18(31)16(10-29)39-24/h1-8,15-24,28-35H,9-10H2,(H2,26,27,40)/t15-,16-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1
InChIKeyBXEUOPRHZGWVLE-PUYHWVFISA-N
MW584.60 g/mol
LogP-2.15
Rot. Bonds8

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

1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea (PubChem CID 101044992) has the molecular formula C25H32N2O12S and a molecular weight of 584.60 g/mol. Its IUPAC name is 1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea.

Molecular Properties

Compound Name1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea
PubChem CID101044992
Molecular FormulaC25H32N2O12S
Molecular Weight584.60 g/mol
Exact Mass584.17
IUPAC Name1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea
SMILESOC[C@H]1O[C@H](Oc2ccc(NC(=S)Nc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H32N2O12S/c28-9-15-17(30)19(32)21(34)23(38-15)36-13-5-1-11(2-6-13)26-25(40)27-12-3-7-14(8-4-12)37-24-22(35)20(33)18(31)16(10-29)39-24/h1-8,15-24,28-35H,9-10H2,(H2,26,27,40)/t15-,16-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1
InChIKeyBXEUOPRHZGWVLE-PUYHWVFISA-N
XLogP-2.15
TPSA222.82 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 5-2.15
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide
CID 67135520
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
N-[4-[(2R,3S,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]oxyphenyl]acetamide
CID 56646361
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 54360485
(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea?
The IUPAC name of 1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea (CID 101044992) is 1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea.
What is the SMILES notation for 1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea?
The canonical SMILES for 1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea is OC[C@H]1O[C@H](Oc2ccc(NC(=S)Nc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea?
The InChIKey is BXEUOPRHZGWVLE-PUYHWVFISA-N. The full InChI is InChI=1S/C25H32N2O12S/c28-9-15-17(30)19(32)21(34)23(38-15)36-13-5-1-11(2-6-13)26-25(40)27-12-3-7-14(8-4-12)37-24-22(35)20(33)18(31)16(10-29)39-24/h1-8,15-24,28-35H,9-10H2,(H2,26,27,40)/t15-,16-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1.
What are the key properties of 1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea?
1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea has a molecular weight of 584.60 g/mol, XLogP of -2.15, 8 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea is sourced from PubChem (CID 101044992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).