N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

C8H13N3OS2 — CID 849066

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCC(=O)Nc1nnc(SCC)s1
InChIInChI=1S/C8H13N3OS2/c1-3-5-6(12)9-7-10-11-8(14-7)13-4-2/h3-5H2,1-2H3,(H,9,10,12)
InChIKeyDOECMAUHDYYEDA-UHFFFAOYSA-N
MW231.35 g/mol
LogP2.39
Rot. Bonds5

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 849066) has the molecular formula C8H13N3OS2 and a molecular weight of 231.35 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID849066
Molecular FormulaC8H13N3OS2
Molecular Weight231.35 g/mol
Exact Mass231.05
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCC(=O)Nc1nnc(SCC)s1
InChIInChI=1S/C8H13N3OS2/c1-3-5-6(12)9-7-10-11-8(14-7)13-4-2/h3-5H2,1-2H3,(H,9,10,12)
InChIKeyDOECMAUHDYYEDA-UHFFFAOYSA-N
XLogP2.39
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (CID 849066) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is CCCC(=O)Nc1nnc(SCC)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is DOECMAUHDYYEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS2/c1-3-5-6(12)9-7-10-11-8(14-7)13-4-2/h3-5H2,1-2H3,(H,9,10,12).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 231.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 849066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).