1,2-dihydropyridine-4-carbothioic S-acid

C6H7NOS — CID 174898031

IUPAC1,2-dihydropyridine-4-carbothioic S-acid
SMILESO=C(S)C1=CCNC=C1
InChIInChI=1S/C6H7NOS/c8-6(9)5-1-3-7-4-2-5/h1-3,7H,4H2,(H,8,9)
InChIKeySSILEVSXHQYFRK-UHFFFAOYSA-N
MW141.19 g/mol
LogP0.49
Rot. Bonds1

About 1,2-dihydropyridine-4-carbothioic S-acid

1,2-dihydropyridine-4-carbothioic S-acid (PubChem CID 174898031) has the molecular formula C6H7NOS and a molecular weight of 141.19 g/mol. Its IUPAC name is 1,2-dihydropyridine-4-carbothioic S-acid.

Molecular Properties

Compound Name1,2-dihydropyridine-4-carbothioic S-acid
PubChem CID174898031
Molecular FormulaC6H7NOS
Molecular Weight141.19 g/mol
Exact Mass141.02
IUPAC Name1,2-dihydropyridine-4-carbothioic S-acid
SMILESO=C(S)C1=CCNC=C1
InChIInChI=1S/C6H7NOS/c8-6(9)5-1-3-7-4-2-5/h1-3,7H,4H2,(H,8,9)
InChIKeySSILEVSXHQYFRK-UHFFFAOYSA-N
XLogP0.49
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 50.49
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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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydropyridine-4-carbothioic S-acid?
The IUPAC name of 1,2-dihydropyridine-4-carbothioic S-acid (CID 174898031) is 1,2-dihydropyridine-4-carbothioic S-acid.
What is the SMILES notation for 1,2-dihydropyridine-4-carbothioic S-acid?
The canonical SMILES for 1,2-dihydropyridine-4-carbothioic S-acid is O=C(S)C1=CCNC=C1.
What is the InChIKey of 1,2-dihydropyridine-4-carbothioic S-acid?
The InChIKey is SSILEVSXHQYFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NOS/c8-6(9)5-1-3-7-4-2-5/h1-3,7H,4H2,(H,8,9).
What are the key properties of 1,2-dihydropyridine-4-carbothioic S-acid?
1,2-dihydropyridine-4-carbothioic S-acid has a molecular weight of 141.19 g/mol, XLogP of 0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydropyridine-4-carbothioic S-acid is sourced from PubChem (CID 174898031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).