(E)-N-(1,2,5-thiadiazol-3-ylmethyl)but-2-en-1-amine

C7H11N3S — CID 131248615

IUPAC(E)-N-(1,2,5-thiadiazol-3-ylmethyl)but-2-en-1-amine
SMILESC/C=C/CNCc1cnsn1
InChIInChI=1S/C7H11N3S/c1-2-3-4-8-5-7-6-9-11-10-7/h2-3,6,8H,4-5H2,1H3/b3-2+
InChIKeyVLWNVGRKJYHQJJ-NSCUHMNNSA-N
MW169.25 g/mol
LogP1.20
Rot. Bonds4

About (E)-N-(1,2,5-thiadiazol-3-ylmethyl)but-2-en-1-amine

(E)-N-(1,2,5-thiadiazol-3-ylmethyl)but-2-en-1-amine (PubChem CID 131248615) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is (E)-N-(1,2,5-thiadiazol-3-ylmethyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-(1,2,5-thiadiazol-3-ylmethyl)but-2-en-1-amine
PubChem CID131248615
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC Name(E)-N-(1,2,5-thiadiazol-3-ylmethyl)but-2-en-1-amine
SMILESC/C=C/CNCc1cnsn1
InChIInChI=1S/C7H11N3S/c1-2-3-4-8-5-7-6-9-11-10-7/h2-3,6,8H,4-5H2,1H3/b3-2+
InChIKeyVLWNVGRKJYHQJJ-NSCUHMNNSA-N
XLogP1.20
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,2,5-thiadiazol-3-ylmethyl)but-2-en-1-amine?
The IUPAC name of (E)-N-(1,2,5-thiadiazol-3-ylmethyl)but-2-en-1-amine (CID 131248615) is (E)-N-(1,2,5-thiadiazol-3-ylmethyl)but-2-en-1-amine.
What is the SMILES notation for (E)-N-(1,2,5-thiadiazol-3-ylmethyl)but-2-en-1-amine?
The canonical SMILES for (E)-N-(1,2,5-thiadiazol-3-ylmethyl)but-2-en-1-amine is C/C=C/CNCc1cnsn1.
What is the InChIKey of (E)-N-(1,2,5-thiadiazol-3-ylmethyl)but-2-en-1-amine?
The InChIKey is VLWNVGRKJYHQJJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H11N3S/c1-2-3-4-8-5-7-6-9-11-10-7/h2-3,6,8H,4-5H2,1H3/b3-2+.
What are the key properties of (E)-N-(1,2,5-thiadiazol-3-ylmethyl)but-2-en-1-amine?
(E)-N-(1,2,5-thiadiazol-3-ylmethyl)but-2-en-1-amine has a molecular weight of 169.25 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,2,5-thiadiazol-3-ylmethyl)but-2-en-1-amine is sourced from PubChem (CID 131248615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).