N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C8H13N3OS2 — CID 4110502

IUPACN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCCSc1nnc(NC(C)=O)s1
InChIInChI=1S/C8H13N3OS2/c1-3-4-5-13-8-11-10-7(14-8)9-6(2)12/h3-5H2,1-2H3,(H,9,10,12)
InChIKeyAEMJHXBLCSKFGY-UHFFFAOYSA-N
MW231.35 g/mol
LogP2.39
Rot. Bonds5

About N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 4110502) has the molecular formula C8H13N3OS2 and a molecular weight of 231.35 g/mol. Its IUPAC name is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID4110502
Molecular FormulaC8H13N3OS2
Molecular Weight231.35 g/mol
Exact Mass231.05
IUPAC NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCCSc1nnc(NC(C)=O)s1
InChIInChI=1S/C8H13N3OS2/c1-3-4-5-13-8-11-10-7(14-8)9-6(2)12/h3-5H2,1-2H3,(H,9,10,12)
InChIKeyAEMJHXBLCSKFGY-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': '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-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 4110502) is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCCCSc1nnc(NC(C)=O)s1.
What is the InChIKey of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is AEMJHXBLCSKFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS2/c1-3-4-5-13-8-11-10-7(14-8)9-6(2)12/h3-5H2,1-2H3,(H,9,10,12).
What are the key properties of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide 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-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 4110502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).