[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea

C7H14N2O5S — CID 3714234

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
SMILESNC(=S)NC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C7H14N2O5S/c8-7(15)9-6-5(13)4(12)3(11)2(1-10)14-6/h2-6,10-13H,1H2,(H3,8,9,15)
InChIKeyNFLXFOWCDDYFIR-UHFFFAOYSA-N
MW238.26 g/mol
LogP-3.38
Rot. Bonds2

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea (PubChem CID 3714234) has the molecular formula C7H14N2O5S and a molecular weight of 238.26 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
PubChem CID3714234
Molecular FormulaC7H14N2O5S
Molecular Weight238.26 g/mol
Exact Mass238.06
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
SMILESNC(=S)NC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C7H14N2O5S/c8-7(15)9-6-5(13)4(12)3(11)2(1-10)14-6/h2-6,10-13H,1H2,(H3,8,9,15)
InChIKeyNFLXFOWCDDYFIR-UHFFFAOYSA-N
XLogP-3.38
TPSA128.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.26
LogP ≤ 5-3.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea (CID 3714234) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea is NC(=S)NC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The InChIKey is NFLXFOWCDDYFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O5S/c8-7(15)9-6-5(13)4(12)3(11)2(1-10)14-6/h2-6,10-13H,1H2,(H3,8,9,15).
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea has a molecular weight of 238.26 g/mol, XLogP of -3.38, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea is sourced from PubChem (CID 3714234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).