4-methylsulfanyl-1-(1,2,4-oxadiazol-3-yl)butan-1-amine

C7H13N3OS — CID 103089635

IUPAC4-methylsulfanyl-1-(1,2,4-oxadiazol-3-yl)butan-1-amine
SMILESCSCCCC(N)c1ncon1
InChIInChI=1S/C7H13N3OS/c1-12-4-2-3-6(8)7-9-5-11-10-7/h5-6H,2-4,8H2,1H3
InChIKeyWYMLXKJOFXLSME-UHFFFAOYSA-N
MW187.27 g/mol
LogP1.21
Rot. Bonds5

About 4-methylsulfanyl-1-(1,2,4-oxadiazol-3-yl)butan-1-amine

4-methylsulfanyl-1-(1,2,4-oxadiazol-3-yl)butan-1-amine (PubChem CID 103089635) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 4-methylsulfanyl-1-(1,2,4-oxadiazol-3-yl)butan-1-amine.

Molecular Properties

Compound Name4-methylsulfanyl-1-(1,2,4-oxadiazol-3-yl)butan-1-amine
PubChem CID103089635
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name4-methylsulfanyl-1-(1,2,4-oxadiazol-3-yl)butan-1-amine
SMILESCSCCCC(N)c1ncon1
InChIInChI=1S/C7H13N3OS/c1-12-4-2-3-6(8)7-9-5-11-10-7/h5-6H,2-4,8H2,1H3
InChIKeyWYMLXKJOFXLSME-UHFFFAOYSA-N
XLogP1.21
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methylsulfanyl-1-(1,2,4-oxadiazol-3-yl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1-(1,2,4-oxadiazol-3-yl)butan-1-amine?
The IUPAC name of 4-methylsulfanyl-1-(1,2,4-oxadiazol-3-yl)butan-1-amine (CID 103089635) is 4-methylsulfanyl-1-(1,2,4-oxadiazol-3-yl)butan-1-amine.
What is the SMILES notation for 4-methylsulfanyl-1-(1,2,4-oxadiazol-3-yl)butan-1-amine?
The canonical SMILES for 4-methylsulfanyl-1-(1,2,4-oxadiazol-3-yl)butan-1-amine is CSCCCC(N)c1ncon1.
What is the InChIKey of 4-methylsulfanyl-1-(1,2,4-oxadiazol-3-yl)butan-1-amine?
The InChIKey is WYMLXKJOFXLSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-12-4-2-3-6(8)7-9-5-11-10-7/h5-6H,2-4,8H2,1H3.
What are the key properties of 4-methylsulfanyl-1-(1,2,4-oxadiazol-3-yl)butan-1-amine?
4-methylsulfanyl-1-(1,2,4-oxadiazol-3-yl)butan-1-amine has a molecular weight of 187.27 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-(1,2,4-oxadiazol-3-yl)butan-1-amine is sourced from PubChem (CID 103089635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).