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

C12H21N3S — CID 104628495

IUPAC3-methyl-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]hex-5-en-2-amine
SMILESC=CCC(C)C(C)NC(C)c1nnc(C)s1
InChIInChI=1S/C12H21N3S/c1-6-7-8(2)9(3)13-10(4)12-15-14-11(5)16-12/h6,8-10,13H,1,7H2,2-5H3
InChIKeyXDLDNQUPPIYETR-UHFFFAOYSA-N
MW239.39 g/mol
LogP3.10
Rot. Bonds6

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

3-methyl-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]hex-5-en-2-amine (PubChem CID 104628495) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 3-methyl-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]hex-5-en-2-amine.

Molecular Properties

Compound Name3-methyl-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]hex-5-en-2-amine
PubChem CID104628495
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name3-methyl-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]hex-5-en-2-amine
SMILESC=CCC(C)C(C)NC(C)c1nnc(C)s1
InChIInChI=1S/C12H21N3S/c1-6-7-8(2)9(3)13-10(4)12-15-14-11(5)16-12/h6,8-10,13H,1,7H2,2-5H3
InChIKeyXDLDNQUPPIYETR-UHFFFAOYSA-N
XLogP3.10
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 53.10
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-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]hex-5-en-2-amine?
The IUPAC name of 3-methyl-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]hex-5-en-2-amine (CID 104628495) is 3-methyl-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]hex-5-en-2-amine.
What is the SMILES notation for 3-methyl-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]hex-5-en-2-amine?
The canonical SMILES for 3-methyl-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]hex-5-en-2-amine is C=CCC(C)C(C)NC(C)c1nnc(C)s1.
What is the InChIKey of 3-methyl-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]hex-5-en-2-amine?
The InChIKey is XDLDNQUPPIYETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-6-7-8(2)9(3)13-10(4)12-15-14-11(5)16-12/h6,8-10,13H,1,7H2,2-5H3.
What are the key properties of 3-methyl-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]hex-5-en-2-amine?
3-methyl-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]hex-5-en-2-amine has a molecular weight of 239.39 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]hex-5-en-2-amine is sourced from PubChem (CID 104628495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).