pyridine-2-carbothioic S-acid

C12H10N2O2S2 — CID 158789814

IUPACpyridine-2-carbothioic S-acid
SMILESO=C(S)c1ccccn1.O=C(S)c1ccccn1
InChIInChI=1S/2C6H5NOS/c2*8-6(9)5-3-1-2-4-7-5/h2*1-4H,(H,8,9)
InChIKeyISDAPAXNBMFVEV-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.30
Rot. Bonds2

About pyridine-2-carbothioic S-acid

pyridine-2-carbothioic S-acid (PubChem CID 158789814) has the molecular formula C12H10N2O2S2 and a molecular weight of 278.36 g/mol. Its IUPAC name is pyridine-2-carbothioic S-acid.

Molecular Properties

Compound Namepyridine-2-carbothioic S-acid
PubChem CID158789814
Molecular FormulaC12H10N2O2S2
Molecular Weight278.36 g/mol
Exact Mass278.02
IUPAC Namepyridine-2-carbothioic S-acid
SMILESO=C(S)c1ccccn1.O=C(S)c1ccccn1
InChIInChI=1S/2C6H5NOS/c2*8-6(9)5-3-1-2-4-7-5/h2*1-4H,(H,8,9)
InChIKeyISDAPAXNBMFVEV-UHFFFAOYSA-N
XLogP2.30
TPSA59.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze pyridine-2-carbothioic S-acid 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

pyridine-2-carbothioic S-acid;1H-pyrrole
CID 174848600
gadolinium;pyridine-2-carboxylic acid
CID 175231422
hafnium;pyridine-2-carboxylic acid
CID 175130925
CID 173156131
CID 173156131
pyridine-2-carboxylic acid;tungsten
CID 88770661
phosphanyl(pyridin-2-yl)methanone
CID 89397457
CID 175246691
CID 175246691
europium;pyridine-2-carboxylic acid
CID 174808227
ethane;pyridine-2-carbonyl chloride
CID 158598971
sodium;pyridine-2-carboxylic acid;hydroxide
CID 162223571
europium(3+);pyridine-2-carboxylate
CID 172810679
lithium pyridine-2-carbonylazanide
CID 87752623

Frequently Asked Questions

What is the IUPAC name of pyridine-2-carbothioic S-acid?
The IUPAC name of pyridine-2-carbothioic S-acid (CID 158789814) is pyridine-2-carbothioic S-acid.
What is the SMILES notation for pyridine-2-carbothioic S-acid?
The canonical SMILES for pyridine-2-carbothioic S-acid is O=C(S)c1ccccn1.O=C(S)c1ccccn1.
What is the InChIKey of pyridine-2-carbothioic S-acid?
The InChIKey is ISDAPAXNBMFVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5NOS/c2*8-6(9)5-3-1-2-4-7-5/h2*1-4H,(H,8,9).
What are the key properties of pyridine-2-carbothioic S-acid?
pyridine-2-carbothioic S-acid has a molecular weight of 278.36 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine-2-carbothioic S-acid is sourced from PubChem (CID 158789814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).