2,3,4,5,6-pentahydroxyhexanal;thiourea

C7H16N2O6S — CID 174550729

IUPAC2,3,4,5,6-pentahydroxyhexanal;thiourea
SMILESNC(N)=S.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O6.CH4N2S/c7-1-3(9)5(11)6(12)4(10)2-8;2-1(3)4/h1,3-6,8-12H,2H2;(H4,2,3,4)
InChIKeySHVSJTGOVUFSCR-UHFFFAOYSA-N
MW256.28 g/mol
LogP-4.19
Rot. Bonds5

About 2,3,4,5,6-pentahydroxyhexanal;thiourea

2,3,4,5,6-pentahydroxyhexanal;thiourea (PubChem CID 174550729) has the molecular formula C7H16N2O6S and a molecular weight of 256.28 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxyhexanal;thiourea.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxyhexanal;thiourea
PubChem CID174550729
Molecular FormulaC7H16N2O6S
Molecular Weight256.28 g/mol
Exact Mass256.07
IUPAC Name2,3,4,5,6-pentahydroxyhexanal;thiourea
SMILESNC(N)=S.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O6.CH4N2S/c7-1-3(9)5(11)6(12)4(10)2-8;2-1(3)4/h1,3-6,8-12H,2H2;(H4,2,3,4)
InChIKeySHVSJTGOVUFSCR-UHFFFAOYSA-N
XLogP-4.19
TPSA170.26 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.28
LogP ≤ 5-4.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
2,3,4,5,6-pentahydroxyhexanal;hydrobromide
CID 174381497
azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173336808
methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal
CID 175873385
2,3,4,5,6-pentahydroxyhexanal;trihydrate
CID 174605740
(2R,3S,4S,5R,6R,7R,8R)-2,3,4,5,6,7,8,9-octahydroxynonanal
CID 87088979
CID 89396739
CID 89396739

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxyhexanal;thiourea?
The IUPAC name of 2,3,4,5,6-pentahydroxyhexanal;thiourea (CID 174550729) is 2,3,4,5,6-pentahydroxyhexanal;thiourea.
What is the SMILES notation for 2,3,4,5,6-pentahydroxyhexanal;thiourea?
The canonical SMILES for 2,3,4,5,6-pentahydroxyhexanal;thiourea is NC(N)=S.O=CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2,3,4,5,6-pentahydroxyhexanal;thiourea?
The InChIKey is SHVSJTGOVUFSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6.CH4N2S/c7-1-3(9)5(11)6(12)4(10)2-8;2-1(3)4/h1,3-6,8-12H,2H2;(H4,2,3,4).
What are the key properties of 2,3,4,5,6-pentahydroxyhexanal;thiourea?
2,3,4,5,6-pentahydroxyhexanal;thiourea has a molecular weight of 256.28 g/mol, XLogP of -4.19, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxyhexanal;thiourea is sourced from PubChem (CID 174550729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).