3-(2-ethylbutylsulfanyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid

C16H25N3O4S2 — CID 19075530

IUPAC3-(2-ethylbutylsulfanyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
SMILESCCC(CC)CSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C14H23N3S2.C2H2O4/c1-4-11(5-2)10-18-14-13(15-19-16-14)12-7-6-8-17(3)9-12;3-1(4)2(5)6/h7,11H,4-6,8-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyOODNURDEPLJYCM-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.94
Rot. Bonds6

About 3-(2-ethylbutylsulfanyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid

3-(2-ethylbutylsulfanyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid (PubChem CID 19075530) has the molecular formula C16H25N3O4S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 3-(2-ethylbutylsulfanyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid.

Molecular Properties

Compound Name3-(2-ethylbutylsulfanyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
PubChem CID19075530
Molecular FormulaC16H25N3O4S2
Molecular Weight387.53 g/mol
Exact Mass387.13
IUPAC Name3-(2-ethylbutylsulfanyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
SMILESCCC(CC)CSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C14H23N3S2.C2H2O4/c1-4-11(5-2)10-18-14-13(15-19-16-14)12-7-6-8-17(3)9-12;3-1(4)2(5)6/h7,11H,4-6,8-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyOODNURDEPLJYCM-UHFFFAOYSA-N
XLogP2.94
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbutylsulfanyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The IUPAC name of 3-(2-ethylbutylsulfanyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid (CID 19075530) is 3-(2-ethylbutylsulfanyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid.
What is the SMILES notation for 3-(2-ethylbutylsulfanyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The canonical SMILES for 3-(2-ethylbutylsulfanyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid is CCC(CC)CSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-(2-ethylbutylsulfanyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The InChIKey is OODNURDEPLJYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S2.C2H2O4/c1-4-11(5-2)10-18-14-13(15-19-16-14)12-7-6-8-17(3)9-12;3-1(4)2(5)6/h7,11H,4-6,8-10H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 3-(2-ethylbutylsulfanyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
3-(2-ethylbutylsulfanyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid has a molecular weight of 387.53 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbutylsulfanyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid is sourced from PubChem (CID 19075530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).