pyridine-2-carbothioic S-acid;1H-pyrrole

C10H10N2OS — CID 174848600

IUPACpyridine-2-carbothioic S-acid;1H-pyrrole
SMILESO=C(S)c1ccccn1.c1cc[nH]c1
InChIInChI=1S/C6H5NOS.C4H5N/c8-6(9)5-3-1-2-4-7-5;1-2-4-5-3-1/h1-4H,(H,8,9);1-5H
InChIKeyOCUMYDGJHWAAMV-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.17
Rot. Bonds1

About pyridine-2-carbothioic S-acid;1H-pyrrole

pyridine-2-carbothioic S-acid;1H-pyrrole (PubChem CID 174848600) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is pyridine-2-carbothioic S-acid;1H-pyrrole.

Molecular Properties

Compound Namepyridine-2-carbothioic S-acid;1H-pyrrole
PubChem CID174848600
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Namepyridine-2-carbothioic S-acid;1H-pyrrole
SMILESO=C(S)c1ccccn1.c1cc[nH]c1
InChIInChI=1S/C6H5NOS.C4H5N/c8-6(9)5-3-1-2-4-7-5;1-2-4-5-3-1/h1-4H,(H,8,9);1-5H
InChIKeyOCUMYDGJHWAAMV-UHFFFAOYSA-N
XLogP2.17
TPSA45.75 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pyridine-2-carbothioic S-acid
CID 158789814
gadolinium;pyridine-2-carboxylic acid
CID 175231422
(2-pyridin-2-ylacetyl) 2-pyridin-2-ylacetate;1H-pyrrole
CID 174963764
hafnium;pyridine-2-carboxylic acid
CID 175130925
pyridine-2-carboxylic acid;tungsten
CID 88770661
CID 173156131
CID 173156131
phosphanyl(pyridin-2-yl)methanone
CID 89397457
CID 175246691
CID 175246691
europium;pyridine-2-carboxylic acid
CID 174808227
3-hydroxy-3-methyl-1-pyridin-2-ylbutan-1-one
CID 175849018
ethane;pyridine-2-carbonyl chloride
CID 158598971
propan-2-one;1-pyridin-2-ylethanone
CID 158043833

Frequently Asked Questions

What is the IUPAC name of pyridine-2-carbothioic S-acid;1H-pyrrole?
The IUPAC name of pyridine-2-carbothioic S-acid;1H-pyrrole (CID 174848600) is pyridine-2-carbothioic S-acid;1H-pyrrole.
What is the SMILES notation for pyridine-2-carbothioic S-acid;1H-pyrrole?
The canonical SMILES for pyridine-2-carbothioic S-acid;1H-pyrrole is O=C(S)c1ccccn1.c1cc[nH]c1.
What is the InChIKey of pyridine-2-carbothioic S-acid;1H-pyrrole?
The InChIKey is OCUMYDGJHWAAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NOS.C4H5N/c8-6(9)5-3-1-2-4-7-5;1-2-4-5-3-1/h1-4H,(H,8,9);1-5H.
What are the key properties of pyridine-2-carbothioic S-acid;1H-pyrrole?
pyridine-2-carbothioic S-acid;1H-pyrrole has a molecular weight of 206.27 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine-2-carbothioic S-acid;1H-pyrrole is sourced from PubChem (CID 174848600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).