5-hexylsulfinyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide

C12H21N3O3S2 — CID 54062042

IUPAC5-hexylsulfinyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCCCS(=O)c1nnc(C(=O)NCCOC)s1
InChIInChI=1S/C12H21N3O3S2/c1-3-4-5-6-9-20(17)12-15-14-11(19-12)10(16)13-7-8-18-2/h3-9H2,1-2H3,(H,13,16)
InChIKeyMAKBJORAOGVHMS-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.60
Rot. Bonds10

About 5-hexylsulfinyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide

5-hexylsulfinyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 54062042) has the molecular formula C12H21N3O3S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 5-hexylsulfinyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-hexylsulfinyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID54062042
Molecular FormulaC12H21N3O3S2
Molecular Weight319.45 g/mol
Exact Mass319.10
IUPAC Name5-hexylsulfinyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCCCS(=O)c1nnc(C(=O)NCCOC)s1
InChIInChI=1S/C12H21N3O3S2/c1-3-4-5-6-9-20(17)12-15-14-11(19-12)10(16)13-7-8-18-2/h3-9H2,1-2H3,(H,13,16)
InChIKeyMAKBJORAOGVHMS-UHFFFAOYSA-N
XLogP1.60
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hexylsulfinyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-hexylsulfinyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide (CID 54062042) is 5-hexylsulfinyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-hexylsulfinyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-hexylsulfinyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide is CCCCCCS(=O)c1nnc(C(=O)NCCOC)s1.
What is the InChIKey of 5-hexylsulfinyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MAKBJORAOGVHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S2/c1-3-4-5-6-9-20(17)12-15-14-11(19-12)10(16)13-7-8-18-2/h3-9H2,1-2H3,(H,13,16).
What are the key properties of 5-hexylsulfinyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide?
5-hexylsulfinyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 319.45 g/mol, XLogP of 1.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexylsulfinyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 54062042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).