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

C13H22N2S — CID 115724027

IUPACN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hept-6-en-3-amine
SMILESC=CCCC(CC)NCc1sc(C)nc1C
InChIInChI=1S/C13H22N2S/c1-5-7-8-12(6-2)14-9-13-10(3)15-11(4)16-13/h5,12,14H,1,6-9H2,2-4H3
InChIKeyDYRBPGKDZKOXGV-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.59
Rot. Bonds7

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

N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hept-6-en-3-amine (PubChem CID 115724027) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hept-6-en-3-amine.

Molecular Properties

Compound NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hept-6-en-3-amine
PubChem CID115724027
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hept-6-en-3-amine
SMILESC=CCCC(CC)NCc1sc(C)nc1C
InChIInChI=1S/C13H22N2S/c1-5-7-8-12(6-2)14-9-13-10(3)15-11(4)16-13/h5,12,14H,1,6-9H2,2-4H3
InChIKeyDYRBPGKDZKOXGV-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hept-6-en-3-amine?
The IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hept-6-en-3-amine (CID 115724027) is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hept-6-en-3-amine.
What is the SMILES notation for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hept-6-en-3-amine?
The canonical SMILES for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hept-6-en-3-amine is C=CCCC(CC)NCc1sc(C)nc1C.
What is the InChIKey of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hept-6-en-3-amine?
The InChIKey is DYRBPGKDZKOXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-5-7-8-12(6-2)14-9-13-10(3)15-11(4)16-13/h5,12,14H,1,6-9H2,2-4H3.
What are the key properties of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hept-6-en-3-amine?
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hept-6-en-3-amine has a molecular weight of 238.40 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hept-6-en-3-amine is sourced from PubChem (CID 115724027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).