1-[3-[(E)-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-enyl]phenyl]-3-phenylthiourea

C23H26N2O6S — CID 118712488

IUPAC1-[3-[(E)-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-enyl]phenyl]-3-phenylthiourea
SMILESO=C(/C=C/c1cccc(NC(=S)Nc2ccccc2)c1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H26N2O6S/c26-13-19-21(29)22(30)20(28)18(31-19)12-17(27)10-9-14-5-4-8-16(11-14)25-23(32)24-15-6-2-1-3-7-15/h1-11,18-22,26,28-30H,12-13H2,(H2,24,25,32)/b10-9+/t18-,19+,20+,21+,22+/m0/s1
InChIKeyUDFXKPXXQPEQHD-LOFDVNKYSA-N
MW458.54 g/mol
LogP1.31
Rot. Bonds7

About 1-[3-[(E)-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-enyl]phenyl]-3-phenylthiourea

1-[3-[(E)-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-enyl]phenyl]-3-phenylthiourea (PubChem CID 118712488) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-[3-[(E)-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-enyl]phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[3-[(E)-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-enyl]phenyl]-3-phenylthiourea
PubChem CID118712488
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Name1-[3-[(E)-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-enyl]phenyl]-3-phenylthiourea
SMILESO=C(/C=C/c1cccc(NC(=S)Nc2ccccc2)c1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H26N2O6S/c26-13-19-21(29)22(30)20(28)18(31-19)12-17(27)10-9-14-5-4-8-16(11-14)25-23(32)24-15-6-2-1-3-7-15/h1-11,18-22,26,28-30H,12-13H2,(H2,24,25,32)/b10-9+/t18-,19+,20+,21+,22+/m0/s1
InChIKeyUDFXKPXXQPEQHD-LOFDVNKYSA-N
XLogP1.31
TPSA131.28 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 51.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-enyl]phenyl]-3-phenylthiourea?
The IUPAC name of 1-[3-[(E)-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-enyl]phenyl]-3-phenylthiourea (CID 118712488) is 1-[3-[(E)-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-enyl]phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[3-[(E)-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-enyl]phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[3-[(E)-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-enyl]phenyl]-3-phenylthiourea is O=C(/C=C/c1cccc(NC(=S)Nc2ccccc2)c1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[3-[(E)-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-enyl]phenyl]-3-phenylthiourea?
The InChIKey is UDFXKPXXQPEQHD-LOFDVNKYSA-N. The full InChI is InChI=1S/C23H26N2O6S/c26-13-19-21(29)22(30)20(28)18(31-19)12-17(27)10-9-14-5-4-8-16(11-14)25-23(32)24-15-6-2-1-3-7-15/h1-11,18-22,26,28-30H,12-13H2,(H2,24,25,32)/b10-9+/t18-,19+,20+,21+,22+/m0/s1.
What are the key properties of 1-[3-[(E)-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-enyl]phenyl]-3-phenylthiourea?
1-[3-[(E)-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-enyl]phenyl]-3-phenylthiourea has a molecular weight of 458.54 g/mol, XLogP of 1.31, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-enyl]phenyl]-3-phenylthiourea is sourced from PubChem (CID 118712488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).