3-methyl-1-(1,2,5-thiadiazol-3-yl)but-2-en-1-amine

C7H11N3S — CID 105163358

IUPAC3-methyl-1-(1,2,5-thiadiazol-3-yl)but-2-en-1-amine
SMILESCC(C)=CC(N)c1cnsn1
InChIInChI=1S/C7H11N3S/c1-5(2)3-6(8)7-4-9-11-10-7/h3-4,6H,8H2,1-2H3
InChIKeyMHJPPITXVCVIIY-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.50
Rot. Bonds2

About 3-methyl-1-(1,2,5-thiadiazol-3-yl)but-2-en-1-amine

3-methyl-1-(1,2,5-thiadiazol-3-yl)but-2-en-1-amine (PubChem CID 105163358) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is 3-methyl-1-(1,2,5-thiadiazol-3-yl)but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-1-(1,2,5-thiadiazol-3-yl)but-2-en-1-amine
PubChem CID105163358
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC Name3-methyl-1-(1,2,5-thiadiazol-3-yl)but-2-en-1-amine
SMILESCC(C)=CC(N)c1cnsn1
InChIInChI=1S/C7H11N3S/c1-5(2)3-6(8)7-4-9-11-10-7/h3-4,6H,8H2,1-2H3
InChIKeyMHJPPITXVCVIIY-UHFFFAOYSA-N
XLogP1.50
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-methyl-1-(1,2,5-thiadiazol-3-yl)but-2-en-1-amine?
The IUPAC name of 3-methyl-1-(1,2,5-thiadiazol-3-yl)but-2-en-1-amine (CID 105163358) is 3-methyl-1-(1,2,5-thiadiazol-3-yl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-1-(1,2,5-thiadiazol-3-yl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-1-(1,2,5-thiadiazol-3-yl)but-2-en-1-amine is CC(C)=CC(N)c1cnsn1.
What is the InChIKey of 3-methyl-1-(1,2,5-thiadiazol-3-yl)but-2-en-1-amine?
The InChIKey is MHJPPITXVCVIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S/c1-5(2)3-6(8)7-4-9-11-10-7/h3-4,6H,8H2,1-2H3.
What are the key properties of 3-methyl-1-(1,2,5-thiadiazol-3-yl)but-2-en-1-amine?
3-methyl-1-(1,2,5-thiadiazol-3-yl)but-2-en-1-amine has a molecular weight of 169.25 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,2,5-thiadiazol-3-yl)but-2-en-1-amine is sourced from PubChem (CID 105163358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).