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

C12H18N2S — CID 106211610

IUPACN-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]hex-5-yn-1-amine
SMILESC#CCCCCNCc1nc(C)c(C)s1
InChIInChI=1S/C12H18N2S/c1-4-5-6-7-8-13-9-12-14-10(2)11(3)15-12/h1,13H,5-9H2,2-3H3
InChIKeyGMLFAUMTMTZCPH-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.65
Rot. Bonds6

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

N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]hex-5-yn-1-amine (PubChem CID 106211610) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]hex-5-yn-1-amine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]hex-5-yn-1-amine
PubChem CID106211610
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC NameN-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]hex-5-yn-1-amine
SMILESC#CCCCCNCc1nc(C)c(C)s1
InChIInChI=1S/C12H18N2S/c1-4-5-6-7-8-13-9-12-14-10(2)11(3)15-12/h1,13H,5-9H2,2-3H3
InChIKeyGMLFAUMTMTZCPH-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

3-(4,5-Dimethyl-1,3-thiazol-2-yl)-1-propanamine
CID 24261847
(Dimethyl-1,3-thiazol-2-yl)methanamine
CID 24261647
1-(4,5-Dimethylthiazol-2-yl)ethanamine
CID 24261656
4-(Dimethyl-1,3-thiazol-2-yl)piperidine
CID 24261826
[3-(4,5-Dimethyl-1,3-thiazol-2-YL)propyl]amine dihydrochloride
CID 50944269
2-[2-(4,5-Dimethyl-1,3-thiazol-2-yl)propan-2-ylamino]acetonitrile
CID 71868854
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-yl]-3,3,3-trifluoropropan-1-amine
CID 71868855
(3S)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-ethylpiperidin-3-amine
CID 95135079
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 46785223
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 80306888
1-(4,5-dimethyl-1,3-thiazol-2-yl)-5,5,5-trifluoro-N-methylpentan-2-amine
CID 80311448
1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,4,4-trifluoro-N-methylbutan-2-amine
CID 80311480

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]hex-5-yn-1-amine?
The IUPAC name of N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]hex-5-yn-1-amine (CID 106211610) is N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]hex-5-yn-1-amine.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]hex-5-yn-1-amine?
The canonical SMILES for N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]hex-5-yn-1-amine is C#CCCCCNCc1nc(C)c(C)s1.
What is the InChIKey of N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]hex-5-yn-1-amine?
The InChIKey is GMLFAUMTMTZCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-4-5-6-7-8-13-9-12-14-10(2)11(3)15-12/h1,13H,5-9H2,2-3H3.
What are the key properties of N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]hex-5-yn-1-amine?
N-[(4,5-dimethyl-1,3-thiazol-2-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-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]hex-5-yn-1-amine is sourced from PubChem (CID 106211610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).