2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propan-1-amine

C11H19N3OS — CID 4207824

IUPAC2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCC(C)=CCSc1nnc(C(N)C(C)C)o1
InChIInChI=1S/C11H19N3OS/c1-7(2)5-6-16-11-14-13-10(15-11)9(12)8(3)4/h5,8-9H,6,12H2,1-4H3
InChIKeyIFDWLPQHJZGCFC-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.78
Rot. Bonds5

About 2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propan-1-amine

2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (PubChem CID 4207824) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
PubChem CID4207824
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCC(C)=CCSc1nnc(C(N)C(C)C)o1
InChIInChI=1S/C11H19N3OS/c1-7(2)5-6-16-11-14-13-10(15-11)9(12)8(3)4/h5,8-9H,6,12H2,1-4H3
InChIKeyIFDWLPQHJZGCFC-UHFFFAOYSA-N
XLogP2.78
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The IUPAC name of 2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (CID 4207824) is 2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The canonical SMILES for 2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propan-1-amine is CC(C)=CCSc1nnc(C(N)C(C)C)o1.
What is the InChIKey of 2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The InChIKey is IFDWLPQHJZGCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-7(2)5-6-16-11-14-13-10(15-11)9(12)8(3)4/h5,8-9H,6,12H2,1-4H3.
What are the key properties of 2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propan-1-amine has a molecular weight of 241.36 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 4207824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).