3-[(1R)-1,2-diaminoethyl]-1H-pyridine-2-thione

C7H11N3S — CID 55292749

IUPAC3-[(1R)-1,2-diaminoethyl]-1H-pyridine-2-thione
SMILESNC[C@H](N)c1ccc[nH]c1=S
InChIInChI=1S/C7H11N3S/c8-4-6(9)5-2-1-3-10-7(5)11/h1-3,6H,4,8-9H2,(H,10,11)/t6-/m0/s1
InChIKeyUOBPUBITZBBVHW-LURJTMIESA-N
MW169.25 g/mol
LogP0.70
Rot. Bonds2

About 3-[(1R)-1,2-diaminoethyl]-1H-pyridine-2-thione

3-[(1R)-1,2-diaminoethyl]-1H-pyridine-2-thione (PubChem CID 55292749) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is 3-[(1R)-1,2-diaminoethyl]-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-[(1R)-1,2-diaminoethyl]-1H-pyridine-2-thione
PubChem CID55292749
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC Name3-[(1R)-1,2-diaminoethyl]-1H-pyridine-2-thione
SMILESNC[C@H](N)c1ccc[nH]c1=S
InChIInChI=1S/C7H11N3S/c8-4-6(9)5-2-1-3-10-7(5)11/h1-3,6H,4,8-9H2,(H,10,11)/t6-/m0/s1
InChIKeyUOBPUBITZBBVHW-LURJTMIESA-N
XLogP0.70
TPSA67.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-[(1R)-1,2-diaminoethyl]-1H-pyridine-2-thione?
The IUPAC name of 3-[(1R)-1,2-diaminoethyl]-1H-pyridine-2-thione (CID 55292749) is 3-[(1R)-1,2-diaminoethyl]-1H-pyridine-2-thione.
What is the SMILES notation for 3-[(1R)-1,2-diaminoethyl]-1H-pyridine-2-thione?
The canonical SMILES for 3-[(1R)-1,2-diaminoethyl]-1H-pyridine-2-thione is NC[C@H](N)c1ccc[nH]c1=S.
What is the InChIKey of 3-[(1R)-1,2-diaminoethyl]-1H-pyridine-2-thione?
The InChIKey is UOBPUBITZBBVHW-LURJTMIESA-N. The full InChI is InChI=1S/C7H11N3S/c8-4-6(9)5-2-1-3-10-7(5)11/h1-3,6H,4,8-9H2,(H,10,11)/t6-/m0/s1.
What are the key properties of 3-[(1R)-1,2-diaminoethyl]-1H-pyridine-2-thione?
3-[(1R)-1,2-diaminoethyl]-1H-pyridine-2-thione has a molecular weight of 169.25 g/mol, XLogP of 0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1,2-diaminoethyl]-1H-pyridine-2-thione is sourced from PubChem (CID 55292749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).