N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hex-5-yn-1-amine

C12H18N2S — CID 115694220

IUPACN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hex-5-yn-1-amine
SMILESC#CCCCCNCc1sc(C)nc1C
InChIInChI=1S/C12H18N2S/c1-4-5-6-7-8-13-9-12-10(2)14-11(3)15-12/h1,13H,5-9H2,2-3H3
InChIKeyRINHUMTWFJTSEV-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.65
Rot. Bonds6

About N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hex-5-yn-1-amine

N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hex-5-yn-1-amine (PubChem CID 115694220) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hex-5-yn-1-amine.

Molecular Properties

Compound NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hex-5-yn-1-amine
PubChem CID115694220
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hex-5-yn-1-amine
SMILESC#CCCCCNCc1sc(C)nc1C
InChIInChI=1S/C12H18N2S/c1-4-5-6-7-8-13-9-12-10(2)14-11(3)15-12/h1,13H,5-9H2,2-3H3
InChIKeyRINHUMTWFJTSEV-UHFFFAOYSA-N
XLogP2.65
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pentan-1-amine
CID 64539296
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]hex-5-yn-1-amine
CID 106211610
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 64540795
N-[(2-methyl-1,3-thiazol-5-yl)methyl]hex-5-yn-1-amine
CID 115694172
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-phenylpropan-1-amine
CID 64541630
2-butoxy-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 64539322
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylbut-3-yn-2-amine
CID 64988262
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 64539510
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 64539096
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 64539929
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine
CID 78996318
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine
CID 115640533

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hex-5-yn-1-amine?
The IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hex-5-yn-1-amine (CID 115694220) is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hex-5-yn-1-amine.
What is the SMILES notation for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hex-5-yn-1-amine?
The canonical SMILES for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hex-5-yn-1-amine is C#CCCCCNCc1sc(C)nc1C.
What is the InChIKey of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hex-5-yn-1-amine?
The InChIKey is RINHUMTWFJTSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-4-5-6-7-8-13-9-12-10(2)14-11(3)15-12/h1,13H,5-9H2,2-3H3.
What are the key properties of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hex-5-yn-1-amine?
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hex-5-yn-1-amine has a molecular weight of 222.36 g/mol, XLogP of 2.65, 6 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]hex-5-yn-1-amine is sourced from PubChem (CID 115694220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).