2-[[hydroxy(pyridine-4-carbothioyl)amino]methyl]pentanedioic acid

C12H14N2O5S — CID 87379102

IUPAC2-[[hydroxy(pyridine-4-carbothioyl)amino]methyl]pentanedioic acid
SMILESO=C(O)CCC(CN(O)C(=S)c1ccncc1)C(=O)O
InChIInChI=1S/C12H14N2O5S/c15-10(16)2-1-9(12(17)18)7-14(19)11(20)8-3-5-13-6-4-8/h3-6,9,19H,1-2,7H2,(H,15,16)(H,17,18)
InChIKeyWYONWWPFNCMOGK-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.01
Rot. Bonds7

About 2-[[hydroxy(pyridine-4-carbothioyl)amino]methyl]pentanedioic acid

2-[[hydroxy(pyridine-4-carbothioyl)amino]methyl]pentanedioic acid (PubChem CID 87379102) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-[[hydroxy(pyridine-4-carbothioyl)amino]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[hydroxy(pyridine-4-carbothioyl)amino]methyl]pentanedioic acid
PubChem CID87379102
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name2-[[hydroxy(pyridine-4-carbothioyl)amino]methyl]pentanedioic acid
SMILESO=C(O)CCC(CN(O)C(=S)c1ccncc1)C(=O)O
InChIInChI=1S/C12H14N2O5S/c15-10(16)2-1-9(12(17)18)7-14(19)11(20)8-3-5-13-6-4-8/h3-6,9,19H,1-2,7H2,(H,15,16)(H,17,18)
InChIKeyWYONWWPFNCMOGK-UHFFFAOYSA-N
XLogP1.01
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid
CID 18403085
CID 22460507
CID 22460507
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
(4R)-4-amino-4-pyridin-4-ylbutanoic acid;dihydrochloride
CID 171338117
2-(2-pyridin-4-yl-1-sulfanylethyl)pentanedioic acid
CID 22460665
(4R)-4-amino-5-pyridin-4-ylpentanoic acid
CID 66644679
nonanedioic acid;bis(pyridine-4-carboxamide)
CID 139205511
2-(2-pyridin-4-yl-1-sulfanylbutyl)pentanedioic acid
CID 22460489
N-(3-amino-3-sulfanylidenepropyl)-N-(3-methylbutyl)pyridine-4-carboxamide
CID 82104252
N-(chloromethyl)-N-hydroxypyridine-4-carboxamide
CID 54251383
4-hydroxy-5-(2-pyridin-4-ylethylamino)pentanoic acid
CID 115122785
4-benzoyl-2-ethylheptanedioic acid
CID 175038152

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy(pyridine-4-carbothioyl)amino]methyl]pentanedioic acid?
The IUPAC name of 2-[[hydroxy(pyridine-4-carbothioyl)amino]methyl]pentanedioic acid (CID 87379102) is 2-[[hydroxy(pyridine-4-carbothioyl)amino]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[hydroxy(pyridine-4-carbothioyl)amino]methyl]pentanedioic acid?
The canonical SMILES for 2-[[hydroxy(pyridine-4-carbothioyl)amino]methyl]pentanedioic acid is O=C(O)CCC(CN(O)C(=S)c1ccncc1)C(=O)O.
What is the InChIKey of 2-[[hydroxy(pyridine-4-carbothioyl)amino]methyl]pentanedioic acid?
The InChIKey is WYONWWPFNCMOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c15-10(16)2-1-9(12(17)18)7-14(19)11(20)8-3-5-13-6-4-8/h3-6,9,19H,1-2,7H2,(H,15,16)(H,17,18).
What are the key properties of 2-[[hydroxy(pyridine-4-carbothioyl)amino]methyl]pentanedioic acid?
2-[[hydroxy(pyridine-4-carbothioyl)amino]methyl]pentanedioic acid has a molecular weight of 298.32 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy(pyridine-4-carbothioyl)amino]methyl]pentanedioic acid is sourced from PubChem (CID 87379102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).