6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carbothioamide

C10H13N3O2S — CID 106669549

IUPAC6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(N2CC(O)C(O)C2)nc1
InChIInChI=1S/C10H13N3O2S/c11-10(16)6-1-2-9(12-3-6)13-4-7(14)8(15)5-13/h1-3,7-8,14-15H,4-5H2,(H2,11,16)
InChIKeyUMMXEPLBAAZOQL-UHFFFAOYSA-N
MW239.30 g/mol
LogP-0.74
Rot. Bonds2

About 6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carbothioamide

6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carbothioamide (PubChem CID 106669549) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carbothioamide
PubChem CID106669549
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(N2CC(O)C(O)C2)nc1
InChIInChI=1S/C10H13N3O2S/c11-10(16)6-1-2-9(12-3-6)13-4-7(14)8(15)5-13/h1-3,7-8,14-15H,4-5H2,(H2,11,16)
InChIKeyUMMXEPLBAAZOQL-UHFFFAOYSA-N
XLogP-0.74
TPSA82.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carbothioamide?
The IUPAC name of 6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carbothioamide (CID 106669549) is 6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carbothioamide.
What is the SMILES notation for 6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carbothioamide?
The canonical SMILES for 6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carbothioamide is NC(=S)c1ccc(N2CC(O)C(O)C2)nc1.
What is the InChIKey of 6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carbothioamide?
The InChIKey is UMMXEPLBAAZOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c11-10(16)6-1-2-9(12-3-6)13-4-7(14)8(15)5-13/h1-3,7-8,14-15H,4-5H2,(H2,11,16).
What are the key properties of 6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carbothioamide?
6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carbothioamide has a molecular weight of 239.30 g/mol, XLogP of -0.74, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-3-carbothioamide is sourced from PubChem (CID 106669549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).