3-ethyl-N-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)methyl]hex-5-en-1-amine

C15H21N3S2 — CID 134232602

IUPAC3-ethyl-N-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)methyl]hex-5-en-1-amine
SMILESC=CCC(CC)CCNCc1nnc(-c2cccs2)s1
InChIInChI=1S/C15H21N3S2/c1-3-6-12(4-2)8-9-16-11-14-17-18-15(20-14)13-7-5-10-19-13/h3,5,7,10,12,16H,1,4,6,8-9,11H2,2H3
InChIKeyONQSMFIAFFJKRX-UHFFFAOYSA-N
MW307.49 g/mol
LogP4.35
Rot. Bonds9

About 3-ethyl-N-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)methyl]hex-5-en-1-amine

3-ethyl-N-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)methyl]hex-5-en-1-amine (PubChem CID 134232602) has the molecular formula C15H21N3S2 and a molecular weight of 307.49 g/mol. Its IUPAC name is 3-ethyl-N-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)methyl]hex-5-en-1-amine.

Molecular Properties

Compound Name3-ethyl-N-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)methyl]hex-5-en-1-amine
PubChem CID134232602
Molecular FormulaC15H21N3S2
Molecular Weight307.49 g/mol
Exact Mass307.12
IUPAC Name3-ethyl-N-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)methyl]hex-5-en-1-amine
SMILESC=CCC(CC)CCNCc1nnc(-c2cccs2)s1
InChIInChI=1S/C15H21N3S2/c1-3-6-12(4-2)8-9-16-11-14-17-18-15(20-14)13-7-5-10-19-13/h3,5,7,10,12,16H,1,4,6,8-9,11H2,2H3
InChIKeyONQSMFIAFFJKRX-UHFFFAOYSA-N
XLogP4.35
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-ethyl-N-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)methyl]hex-5-en-1-amine?
The IUPAC name of 3-ethyl-N-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)methyl]hex-5-en-1-amine (CID 134232602) is 3-ethyl-N-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)methyl]hex-5-en-1-amine.
What is the SMILES notation for 3-ethyl-N-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)methyl]hex-5-en-1-amine?
The canonical SMILES for 3-ethyl-N-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)methyl]hex-5-en-1-amine is C=CCC(CC)CCNCc1nnc(-c2cccs2)s1.
What is the InChIKey of 3-ethyl-N-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)methyl]hex-5-en-1-amine?
The InChIKey is ONQSMFIAFFJKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S2/c1-3-6-12(4-2)8-9-16-11-14-17-18-15(20-14)13-7-5-10-19-13/h3,5,7,10,12,16H,1,4,6,8-9,11H2,2H3.
What are the key properties of 3-ethyl-N-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)methyl]hex-5-en-1-amine?
3-ethyl-N-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)methyl]hex-5-en-1-amine has a molecular weight of 307.49 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)methyl]hex-5-en-1-amine is sourced from PubChem (CID 134232602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).