[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]iminothiourea

C15H18N4O6S — CID 137179786

IUPAC[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]iminothiourea
SMILESNC(=S)/N=N/c1c(O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12
InChIInChI=1S/C15H18N4O6S/c16-15(26)18-17-9-6-3-1-2-4-7(6)19(13(9)24)14-12(23)11(22)10(21)8(5-20)25-14/h1-4,8,10-12,14,20-24H,5H2,(H2,16,26)/b18-17+/t8-,10-,11+,12-,14-/m1/s1
InChIKeyBSOCFVMFQHYFAH-NCOKSMLLSA-N
MW382.40 g/mol
LogP-0.35
Rot. Bonds3

About [2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]iminothiourea

[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]iminothiourea (PubChem CID 137179786) has the molecular formula C15H18N4O6S and a molecular weight of 382.40 g/mol. Its IUPAC name is [2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]iminothiourea.

Molecular Properties

Compound Name[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]iminothiourea
PubChem CID137179786
Molecular FormulaC15H18N4O6S
Molecular Weight382.40 g/mol
Exact Mass382.09
IUPAC Name[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]iminothiourea
SMILESNC(=S)/N=N/c1c(O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12
InChIInChI=1S/C15H18N4O6S/c16-15(26)18-17-9-6-3-1-2-4-7(6)19(13(9)24)14-12(23)11(22)10(21)8(5-20)25-14/h1-4,8,10-12,14,20-24H,5H2,(H2,16,26)/b18-17+/t8-,10-,11+,12-,14-/m1/s1
InChIKeyBSOCFVMFQHYFAH-NCOKSMLLSA-N
XLogP-0.35
TPSA166.05 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.40
LogP ≤ 5-0.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate
CID 173310249
(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate
CID 137263545
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 4021269
1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one
CID 118450077
1-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 124526093
1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 95045362
1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 95045363
2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetate
CID 57466632
(2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid
CID 91343590
5-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-hydroxy-4-oxoquinolin-2-yl]-2-morpholin-4-ylbenzamide
CID 151182165
bis((2S,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol);hydrate
CID 90283056
ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71473769

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]iminothiourea?
The IUPAC name of [2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]iminothiourea (CID 137179786) is [2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]iminothiourea.
What is the SMILES notation for [2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]iminothiourea?
The canonical SMILES for [2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]iminothiourea is NC(=S)/N=N/c1c(O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12.
What is the InChIKey of [2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]iminothiourea?
The InChIKey is BSOCFVMFQHYFAH-NCOKSMLLSA-N. The full InChI is InChI=1S/C15H18N4O6S/c16-15(26)18-17-9-6-3-1-2-4-7(6)19(13(9)24)14-12(23)11(22)10(21)8(5-20)25-14/h1-4,8,10-12,14,20-24H,5H2,(H2,16,26)/b18-17+/t8-,10-,11+,12-,14-/m1/s1.
What are the key properties of [2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]iminothiourea?
[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]iminothiourea has a molecular weight of 382.40 g/mol, XLogP of -0.35, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]iminothiourea is sourced from PubChem (CID 137179786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).