N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

C8H13N3O2S2 — CID 3158306

IUPACN-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(SCCOC)s1
InChIInChI=1S/C8H13N3O2S2/c1-3-6(12)9-7-10-11-8(15-7)14-5-4-13-2/h3-5H2,1-2H3,(H,9,10,12)
InChIKeyQTXVLTYDQRPHCN-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.63
Rot. Bonds6

About N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 3158306) has the molecular formula C8H13N3O2S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID3158306
Molecular FormulaC8H13N3O2S2
Molecular Weight247.34 g/mol
Exact Mass247.04
IUPAC NameN-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(SCCOC)s1
InChIInChI=1S/C8H13N3O2S2/c1-3-6(12)9-7-10-11-8(15-7)14-5-4-13-2/h3-5H2,1-2H3,(H,9,10,12)
InChIKeyQTXVLTYDQRPHCN-UHFFFAOYSA-N
XLogP1.63
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 3158306) is N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(SCCOC)s1.
What is the InChIKey of N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is QTXVLTYDQRPHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S2/c1-3-6(12)9-7-10-11-8(15-7)14-5-4-13-2/h3-5H2,1-2H3,(H,9,10,12).
What are the key properties of N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 247.34 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 3158306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).