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

C12H17N3O4S2 — CID 19075505

IUPAC3-ethylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
SMILESCCSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C10H15N3S2.C2H2O4/c1-3-14-10-9(11-15-12-10)8-5-4-6-13(2)7-8;3-1(4)2(5)6/h5H,3-4,6-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMJZGKZOHTZVYON-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.52
Rot. Bonds3

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

3-ethylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid (PubChem CID 19075505) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-ethylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid.

Molecular Properties

Compound Name3-ethylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
PubChem CID19075505
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC Name3-ethylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
SMILESCCSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C10H15N3S2.C2H2O4/c1-3-14-10-9(11-15-12-10)8-5-4-6-13(2)7-8;3-1(4)2(5)6/h5H,3-4,6-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMJZGKZOHTZVYON-UHFFFAOYSA-N
XLogP1.52
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.52
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-ethylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The IUPAC name of 3-ethylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid (CID 19075505) is 3-ethylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid.
What is the SMILES notation for 3-ethylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The canonical SMILES for 3-ethylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid is CCSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-ethylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The InChIKey is MJZGKZOHTZVYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3S2.C2H2O4/c1-3-14-10-9(11-15-12-10)8-5-4-6-13(2)7-8;3-1(4)2(5)6/h5H,3-4,6-7H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-ethylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
3-ethylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid has a molecular weight of 331.42 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid is sourced from PubChem (CID 19075505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).