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

C8H17N3O5S — CID 124909209

IUPAC1-methyl-3-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea
SMILESCNC(=S)NN[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H17N3O5S/c1-9-8(17)11-10-7-6(15)5(14)4(13)3(2-12)16-7/h3-7,10,12-15H,2H2,1H3,(H2,9,11,17)/t3-,4+,5-,6+,7-/m1/s1
InChIKeyZYCQJYPTFJTULD-IBISWUOJSA-N
MW267.31 g/mol
LogP-3.62
Rot. Bonds3

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

1-methyl-3-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea (PubChem CID 124909209) has the molecular formula C8H17N3O5S and a molecular weight of 267.31 g/mol. Its IUPAC name is 1-methyl-3-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea
PubChem CID124909209
Molecular FormulaC8H17N3O5S
Molecular Weight267.31 g/mol
Exact Mass267.09
IUPAC Name1-methyl-3-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea
SMILESCNC(=S)NN[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H17N3O5S/c1-9-8(17)11-10-7-6(15)5(14)4(13)3(2-12)16-7/h3-7,10,12-15H,2H2,1H3,(H2,9,11,17)/t3-,4+,5-,6+,7-/m1/s1
InChIKeyZYCQJYPTFJTULD-IBISWUOJSA-N
XLogP-3.62
TPSA126.24 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.31
LogP ≤ 5-3.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-1-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea
CID 7073792
2-oxo-2-[2-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]acetamide
CID 7348661
6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]hexanoic acid
CID 69245387
[(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 3035110
2-azido-N'-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetohydrazide
CID 132933564
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 131856810
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea;hydrobromide
CID 176657613
2-(hydroxymethyl)-6-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]ethylamino]oxane-3,4,5-triol
CID 85428971
N'-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]methanimidamide;hydrochloride
CID 22302530
chlorozinc(1+);(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(phenylcarbamothioyl)hydrazinyl]oxan-3-olate
CID 44817599
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea?
The IUPAC name of 1-methyl-3-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea (CID 124909209) is 1-methyl-3-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea.
What is the SMILES notation for 1-methyl-3-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea?
The canonical SMILES for 1-methyl-3-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea is CNC(=S)NN[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-methyl-3-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea?
The InChIKey is ZYCQJYPTFJTULD-IBISWUOJSA-N. The full InChI is InChI=1S/C8H17N3O5S/c1-9-8(17)11-10-7-6(15)5(14)4(13)3(2-12)16-7/h3-7,10,12-15H,2H2,1H3,(H2,9,11,17)/t3-,4+,5-,6+,7-/m1/s1.
What are the key properties of 1-methyl-3-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea?
1-methyl-3-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea has a molecular weight of 267.31 g/mol, XLogP of -3.62, 3 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiourea is sourced from PubChem (CID 124909209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).