4-ethoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]butan-1-amine

C11H21N3OS2 — CID 62577396

IUPAC4-ethoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]butan-1-amine
SMILESCCOCCCCNCCSc1nnc(C)s1
InChIInChI=1S/C11H21N3OS2/c1-3-15-8-5-4-6-12-7-9-16-11-14-13-10(2)17-11/h12H,3-9H2,1-2H3
InChIKeyLKDBZPBXFKPLAR-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.34
Rot. Bonds10

About 4-ethoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]butan-1-amine

4-ethoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]butan-1-amine (PubChem CID 62577396) has the molecular formula C11H21N3OS2 and a molecular weight of 275.44 g/mol. Its IUPAC name is 4-ethoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]butan-1-amine.

Molecular Properties

Compound Name4-ethoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]butan-1-amine
PubChem CID62577396
Molecular FormulaC11H21N3OS2
Molecular Weight275.44 g/mol
Exact Mass275.11
IUPAC Name4-ethoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]butan-1-amine
SMILESCCOCCCCNCCSc1nnc(C)s1
InChIInChI=1S/C11H21N3OS2/c1-3-15-8-5-4-6-12-7-9-16-11-14-13-10(2)17-11/h12H,3-9H2,1-2H3
InChIKeyLKDBZPBXFKPLAR-UHFFFAOYSA-N
XLogP2.34
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.34
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-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]butan-1-amine?
The IUPAC name of 4-ethoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]butan-1-amine (CID 62577396) is 4-ethoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]butan-1-amine.
What is the SMILES notation for 4-ethoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]butan-1-amine?
The canonical SMILES for 4-ethoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]butan-1-amine is CCOCCCCNCCSc1nnc(C)s1.
What is the InChIKey of 4-ethoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]butan-1-amine?
The InChIKey is LKDBZPBXFKPLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS2/c1-3-15-8-5-4-6-12-7-9-16-11-14-13-10(2)17-11/h12H,3-9H2,1-2H3.
What are the key properties of 4-ethoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]butan-1-amine?
4-ethoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]butan-1-amine has a molecular weight of 275.44 g/mol, XLogP of 2.34, 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-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]butan-1-amine is sourced from PubChem (CID 62577396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).