6-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C12H12N4O2S2 — CID 20618904

IUPAC6-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(O)C1CCc2cc(-n3c(=S)[nH][nH]c3=S)ccc2N1
InChIInChI=1S/C12H12N4O2S2/c17-10(18)9-3-1-6-5-7(2-4-8(6)13-9)16-11(19)14-15-12(16)20/h2,4-5,9,13H,1,3H2,(H,14,19)(H,15,20)(H,17,18)
InChIKeyYCUORWAXTLAHKI-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.40
Rot. Bonds2

About 6-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

6-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 20618904) has the molecular formula C12H12N4O2S2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 6-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID20618904
Molecular FormulaC12H12N4O2S2
Molecular Weight308.39 g/mol
Exact Mass308.04
IUPAC Name6-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(O)C1CCc2cc(-n3c(=S)[nH][nH]c3=S)ccc2N1
InChIInChI=1S/C12H12N4O2S2/c17-10(18)9-3-1-6-5-7(2-4-8(6)13-9)16-11(19)14-15-12(16)20/h2,4-5,9,13H,1,3H2,(H,14,19)(H,15,20)(H,17,18)
InChIKeyYCUORWAXTLAHKI-UHFFFAOYSA-N
XLogP2.40
TPSA85.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 6-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of 6-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 20618904) is 6-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for 6-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is O=C(O)C1CCc2cc(-n3c(=S)[nH][nH]c3=S)ccc2N1.
What is the InChIKey of 6-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is YCUORWAXTLAHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S2/c17-10(18)9-3-1-6-5-7(2-4-8(6)13-9)16-11(19)14-15-12(16)20/h2,4-5,9,13H,1,3H2,(H,14,19)(H,15,20)(H,17,18).
What are the key properties of 6-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
6-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 308.39 g/mol, XLogP of 2.40, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 20618904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).