4-ethoxy-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]butan-1-amine

C10H19N3OS2 — CID 62578954

IUPAC4-ethoxy-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]butan-1-amine
SMILESCCOCCCCNCCSc1nncs1
InChIInChI=1S/C10H19N3OS2/c1-2-14-7-4-3-5-11-6-8-15-10-13-12-9-16-10/h9,11H,2-8H2,1H3
InChIKeyQBTGOIZPBFVXPU-UHFFFAOYSA-N
MW261.42 g/mol
LogP2.04
Rot. Bonds10

About 4-ethoxy-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]butan-1-amine

4-ethoxy-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]butan-1-amine (PubChem CID 62578954) has the molecular formula C10H19N3OS2 and a molecular weight of 261.42 g/mol. Its IUPAC name is 4-ethoxy-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name4-ethoxy-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]butan-1-amine
PubChem CID62578954
Molecular FormulaC10H19N3OS2
Molecular Weight261.42 g/mol
Exact Mass261.10
IUPAC Name4-ethoxy-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]butan-1-amine
SMILESCCOCCCCNCCSc1nncs1
InChIInChI=1S/C10H19N3OS2/c1-2-14-7-4-3-5-11-6-8-15-10-13-12-9-16-10/h9,11H,2-8H2,1H3
InChIKeyQBTGOIZPBFVXPU-UHFFFAOYSA-N
XLogP2.04
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]butan-1-amine?
The IUPAC name of 4-ethoxy-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]butan-1-amine (CID 62578954) is 4-ethoxy-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]butan-1-amine.
What is the SMILES notation for 4-ethoxy-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]butan-1-amine?
The canonical SMILES for 4-ethoxy-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]butan-1-amine is CCOCCCCNCCSc1nncs1.
What is the InChIKey of 4-ethoxy-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]butan-1-amine?
The InChIKey is QBTGOIZPBFVXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3OS2/c1-2-14-7-4-3-5-11-6-8-15-10-13-12-9-16-10/h9,11H,2-8H2,1H3.
What are the key properties of 4-ethoxy-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]butan-1-amine?
4-ethoxy-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]butan-1-amine has a molecular weight of 261.42 g/mol, XLogP of 2.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]butan-1-amine is sourced from PubChem (CID 62578954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).