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

C10H17N3O2S2 — CID 57315498

IUPAC5-butan-2-ylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCC(C)Sc1nnc(C(=O)NCCOC)s1
InChIInChI=1S/C10H17N3O2S2/c1-4-7(2)16-10-13-12-9(17-10)8(14)11-5-6-15-3/h7H,4-6H2,1-3H3,(H,11,14)
InChIKeyFZXRPLGKYNYTMS-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.80
Rot. Bonds7

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

5-butan-2-ylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 57315498) has the molecular formula C10H17N3O2S2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 5-butan-2-ylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-butan-2-ylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID57315498
Molecular FormulaC10H17N3O2S2
Molecular Weight275.40 g/mol
Exact Mass275.08
IUPAC Name5-butan-2-ylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCC(C)Sc1nnc(C(=O)NCCOC)s1
InChIInChI=1S/C10H17N3O2S2/c1-4-7(2)16-10-13-12-9(17-10)8(14)11-5-6-15-3/h7H,4-6H2,1-3H3,(H,11,14)
InChIKeyFZXRPLGKYNYTMS-UHFFFAOYSA-N
XLogP1.80
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.80
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-butan-2-ylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-butan-2-ylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide (CID 57315498) is 5-butan-2-ylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-butan-2-ylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-butan-2-ylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide is CCC(C)Sc1nnc(C(=O)NCCOC)s1.
What is the InChIKey of 5-butan-2-ylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is FZXRPLGKYNYTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S2/c1-4-7(2)16-10-13-12-9(17-10)8(14)11-5-6-15-3/h7H,4-6H2,1-3H3,(H,11,14).
What are the key properties of 5-butan-2-ylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide?
5-butan-2-ylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 275.40 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-ylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 57315498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).