1-(4-amino-2-pyridinyl)-3-sulfanylpropane-1,2-diol

C8H12N2O2S — CID 170819333

IUPAC1-(4-amino-2-pyridinyl)-3-sulfanylpropane-1,2-diol
SMILESNc1ccnc(C(O)C(O)CS)c1
InChIInChI=1S/C8H12N2O2S/c9-5-1-2-10-6(3-5)8(12)7(11)4-13/h1-3,7-8,11-13H,4H2,(H2,9,10)
InChIKeyUTALDXKKCQRDOX-UHFFFAOYSA-N
MW200.26 g/mol
LogP-0.01
Rot. Bonds3

About 1-(4-amino-2-pyridinyl)-3-sulfanylpropane-1,2-diol

1-(4-amino-2-pyridinyl)-3-sulfanylpropane-1,2-diol (PubChem CID 170819333) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 1-(4-amino-2-pyridinyl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(4-amino-2-pyridinyl)-3-sulfanylpropane-1,2-diol
PubChem CID170819333
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name1-(4-amino-2-pyridinyl)-3-sulfanylpropane-1,2-diol
SMILESNc1ccnc(C(O)C(O)CS)c1
InChIInChI=1S/C8H12N2O2S/c9-5-1-2-10-6(3-5)8(12)7(11)4-13/h1-3,7-8,11-13H,4H2,(H2,9,10)
InChIKeyUTALDXKKCQRDOX-UHFFFAOYSA-N
XLogP-0.01
TPSA79.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(4-amino-2-pyridinyl)-3-sulfanylpropane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-aminopyridazin-3-yl)-3-sulfanylpropane-1,2-diol
CID 170819393
methyl 3-(4-amino-2-pyridinyl)-2,3-dihydroxypropanoate
CID 171863533
3-amino-1-(4-chloro-2-pyridinyl)propane-1,2-diol
CID 170827537
1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819513
1-(6-amino-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819326
1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820652
1-[4-(hydroxymethyl)-2-pyridinyl]propane-1,2,3-triol
CID 170817640
2-(1-methoxypropyl)pyridin-4-amine
CID 164926750
1-(2-amino-4-bromophenyl)-3-sulfanylpropane-1,2-diol
CID 170820974
1-(3-amino-5-methyl-2-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819550
1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol
CID 170819644
ethyl 3,4-dihydroxy-4-(4-methyl-2-pyridinyl)butanoate
CID 171896871

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-pyridinyl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(4-amino-2-pyridinyl)-3-sulfanylpropane-1,2-diol (CID 170819333) is 1-(4-amino-2-pyridinyl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(4-amino-2-pyridinyl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(4-amino-2-pyridinyl)-3-sulfanylpropane-1,2-diol is Nc1ccnc(C(O)C(O)CS)c1.
What is the InChIKey of 1-(4-amino-2-pyridinyl)-3-sulfanylpropane-1,2-diol?
The InChIKey is UTALDXKKCQRDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c9-5-1-2-10-6(3-5)8(12)7(11)4-13/h1-3,7-8,11-13H,4H2,(H2,9,10).
What are the key properties of 1-(4-amino-2-pyridinyl)-3-sulfanylpropane-1,2-diol?
1-(4-amino-2-pyridinyl)-3-sulfanylpropane-1,2-diol has a molecular weight of 200.26 g/mol, XLogP of -0.01, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-pyridinyl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170819333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).