pyridine-3-carbothioamide

C6H6N2S — CID 737155

IUPACpyridine-3-carbothioamide
SMILESNC(=S)c1cccnc1
InChIInChI=1S/C6H6N2S/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
InChIKeyXQWBMZWDJAZPPX-UHFFFAOYSA-N
MW138.19 g/mol
LogP0.72
Rot. Bonds1

About pyridine-3-carbothioamide

pyridine-3-carbothioamide (PubChem CID 737155) has the molecular formula C6H6N2S and a molecular weight of 138.19 g/mol. Its IUPAC name is pyridine-3-carbothioamide.

Molecular Properties

Compound Namepyridine-3-carbothioamide
PubChem CID737155
Molecular FormulaC6H6N2S
Molecular Weight138.19 g/mol
Exact Mass138.03
IUPAC Namepyridine-3-carbothioamide
SMILESNC(=S)c1cccnc1
InChIInChI=1S/C6H6N2S/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
InChIKeyXQWBMZWDJAZPPX-UHFFFAOYSA-N
XLogP0.72
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 pyridine-3-carbothioamide?
The IUPAC name of pyridine-3-carbothioamide (CID 737155) is pyridine-3-carbothioamide.
What is the SMILES notation for pyridine-3-carbothioamide?
The canonical SMILES for pyridine-3-carbothioamide is NC(=S)c1cccnc1.
What is the InChIKey of pyridine-3-carbothioamide?
The InChIKey is XQWBMZWDJAZPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2S/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9).
What are the key properties of pyridine-3-carbothioamide?
pyridine-3-carbothioamide has a molecular weight of 138.19 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine-3-carbothioamide is sourced from PubChem (CID 737155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).