N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-2-amine

C13H22N2S — CID 115906867

IUPACN-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-2-amine
SMILESC=CCCCC(C)NC(C)c1scnc1C
InChIInChI=1S/C13H22N2S/c1-5-6-7-8-10(2)15-12(4)13-11(3)14-9-16-13/h5,9-10,12,15H,1,6-8H2,2-4H3
InChIKeyTYLAYGIHUIGQBU-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.85
Rot. Bonds7

About N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-2-amine

N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-2-amine (PubChem CID 115906867) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-2-amine.

Molecular Properties

Compound NameN-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-2-amine
PubChem CID115906867
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC NameN-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-2-amine
SMILESC=CCCCC(C)NC(C)c1scnc1C
InChIInChI=1S/C13H22N2S/c1-5-6-7-8-10(2)15-12(4)13-11(3)14-9-16-13/h5,9-10,12,15H,1,6-8H2,2-4H3
InChIKeyTYLAYGIHUIGQBU-UHFFFAOYSA-N
XLogP3.85
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-2-amine?
The IUPAC name of N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-2-amine (CID 115906867) is N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-2-amine.
What is the SMILES notation for N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-2-amine?
The canonical SMILES for N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-2-amine is C=CCCCC(C)NC(C)c1scnc1C.
What is the InChIKey of N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-2-amine?
The InChIKey is TYLAYGIHUIGQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-5-6-7-8-10(2)15-12(4)13-11(3)14-9-16-13/h5,9-10,12,15H,1,6-8H2,2-4H3.
What are the key properties of N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-2-amine?
N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-2-amine has a molecular weight of 238.40 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-2-amine is sourced from PubChem (CID 115906867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).