1-pyridin-3-ylethanethione

C7H7NS — CID 11815891

IUPAC1-pyridin-3-ylethanethione
SMILESCC(=S)c1cccnc1
InChIInChI=1S/C7H7NS/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3
InChIKeyNMJGBFRAWGQCRR-UHFFFAOYSA-N
MW137.21 g/mol
LogP1.82
Rot. Bonds1

About 1-pyridin-3-ylethanethione

1-pyridin-3-ylethanethione (PubChem CID 11815891) has the molecular formula C7H7NS and a molecular weight of 137.21 g/mol. Its IUPAC name is 1-pyridin-3-ylethanethione.

Molecular Properties

Compound Name1-pyridin-3-ylethanethione
PubChem CID11815891
Molecular FormulaC7H7NS
Molecular Weight137.21 g/mol
Exact Mass137.03
IUPAC Name1-pyridin-3-ylethanethione
SMILESCC(=S)c1cccnc1
InChIInChI=1S/C7H7NS/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3
InChIKeyNMJGBFRAWGQCRR-UHFFFAOYSA-N
XLogP1.82
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.21
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-but-2-en-2-yl]pyridine
CID 101055092
(E)-1-pyridin-3-yl-N-[(E)-1-pyridin-3-ylethylideneamino]ethanimine
CID 5405316
1-pyridin-3-ylethanone;hydrochloride
CID 69233376
N-propan-2-ylpyridine-3-carbothioamide
CID 10241412
formonitrile;1-pyridin-3-ylethanone
CID 174750729
N-methoxy-1-pyridin-3-ylethanimine
CID 57395319
N-sulfanylidenepyridine-3-carboxamide
CID 23289350
pyridine-3-carbothioylcarbamic acid
CID 123277639
N-methylpyridine-3-carboxamide chloride
CID 20976730
(111C)methyl pyridine-3-carboxylate
CID 11309537
[(Z)-1,2-dipyridin-3-yl-2-trimethylsilyloxyethenoxy]-trimethylsilane
CID 23261899
CID 131854915
CID 131854915

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-ylethanethione?
The IUPAC name of 1-pyridin-3-ylethanethione (CID 11815891) is 1-pyridin-3-ylethanethione.
What is the SMILES notation for 1-pyridin-3-ylethanethione?
The canonical SMILES for 1-pyridin-3-ylethanethione is CC(=S)c1cccnc1.
What is the InChIKey of 1-pyridin-3-ylethanethione?
The InChIKey is NMJGBFRAWGQCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3.
What are the key properties of 1-pyridin-3-ylethanethione?
1-pyridin-3-ylethanethione has a molecular weight of 137.21 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-ylethanethione is sourced from PubChem (CID 11815891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).