1-[(E)-pyridin-3-ylmethylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea

C13H18N4O5S — CID 177417673

IUPAC1-[(E)-pyridin-3-ylmethylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
SMILESOC[C@H]1O[C@@H](NC(=S)N/N=C/c2cccnc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18N4O5S/c18-6-8-9(19)10(20)11(21)12(22-8)16-13(23)17-15-5-7-2-1-3-14-4-7/h1-5,8-12,18-21H,6H2,(H2,16,17,23)/b15-5+/t8-,9-,10+,11-,12-/m1/s1
InChIKeyHQICQWDBDLQDPP-XYUJZHSNSA-N
MW342.38 g/mol
LogP-2.32
Rot. Bonds4

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

1-[(E)-pyridin-3-ylmethylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea (PubChem CID 177417673) has the molecular formula C13H18N4O5S and a molecular weight of 342.38 g/mol. Its IUPAC name is 1-[(E)-pyridin-3-ylmethylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(E)-pyridin-3-ylmethylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
PubChem CID177417673
Molecular FormulaC13H18N4O5S
Molecular Weight342.38 g/mol
Exact Mass342.10
IUPAC Name1-[(E)-pyridin-3-ylmethylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
SMILESOC[C@H]1O[C@@H](NC(=S)N/N=C/c2cccnc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18N4O5S/c18-6-8-9(19)10(20)11(21)12(22-8)16-13(23)17-15-5-7-2-1-3-14-4-7/h1-5,8-12,18-21H,6H2,(H2,16,17,23)/b15-5+/t8-,9-,10+,11-,12-/m1/s1
InChIKeyHQICQWDBDLQDPP-XYUJZHSNSA-N
XLogP-2.32
TPSA139.46 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.38
LogP ≤ 5-2.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(3-hydroxyphenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 139033274
1-[(E)-(4-chlorophenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]thiourea
CID 52947999
1-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 52949230
(2R,3R,4S,5R)-2-[6-amino-2-[2-(pyridin-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67828974
1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[6-[[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]carbamoyl]pyridine-2-carbonyl]amino]thiourea
CID 119025999
(2S)-2-amino-3-hydroxy-N-(pyridin-3-ylmethylideneamino)propanamide
CID 172842868
1-(2,3-dimethylphenyl)-3-(pyridin-3-ylmethylideneamino)thiourea
CID 5025380
(2R,3R,4S,5R)-2-[6-amino-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44659019
N,N'-bis(pyridin-3-ylmethylideneamino)pentanediamide
CID 4208581
2-N,5-N-bis(pyridin-3-ylmethylideneamino)furan-2,5-dicarboxamide
CID 4674781
ethyl N-[(Z)-pyridin-3-ylmethylideneamino]carbamate
CID 5407780
1-(4-sulfamoylphenyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 57394771

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-pyridin-3-ylmethylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The IUPAC name of 1-[(E)-pyridin-3-ylmethylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea (CID 177417673) is 1-[(E)-pyridin-3-ylmethylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea.
What is the SMILES notation for 1-[(E)-pyridin-3-ylmethylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The canonical SMILES for 1-[(E)-pyridin-3-ylmethylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea is OC[C@H]1O[C@@H](NC(=S)N/N=C/c2cccnc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[(E)-pyridin-3-ylmethylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The InChIKey is HQICQWDBDLQDPP-XYUJZHSNSA-N. The full InChI is InChI=1S/C13H18N4O5S/c18-6-8-9(19)10(20)11(21)12(22-8)16-13(23)17-15-5-7-2-1-3-14-4-7/h1-5,8-12,18-21H,6H2,(H2,16,17,23)/b15-5+/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of 1-[(E)-pyridin-3-ylmethylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
1-[(E)-pyridin-3-ylmethylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea has a molecular weight of 342.38 g/mol, XLogP of -2.32, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-pyridin-3-ylmethylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea is sourced from PubChem (CID 177417673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).