N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-prop-2-ynylbut-2-yn-1-amine

C12H14N2S — CID 71988856

IUPACN-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-prop-2-ynylbut-2-yn-1-amine
SMILESC#CCN(CC#CC)Cc1csc(C)n1
InChIInChI=1S/C12H14N2S/c1-4-6-8-14(7-5-2)9-12-10-15-11(3)13-12/h2,10H,7-9H2,1,3H3
InChIKeyGZOGLLSQNZEOPZ-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.91
Rot. Bonds4

About N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-prop-2-ynylbut-2-yn-1-amine

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-prop-2-ynylbut-2-yn-1-amine (PubChem CID 71988856) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-prop-2-ynylbut-2-yn-1-amine.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-prop-2-ynylbut-2-yn-1-amine
PubChem CID71988856
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-prop-2-ynylbut-2-yn-1-amine
SMILESC#CCN(CC#CC)Cc1csc(C)n1
InChIInChI=1S/C12H14N2S/c1-4-6-8-14(7-5-2)9-12-10-15-11(3)13-12/h2,10H,7-9H2,1,3H3
InChIKeyGZOGLLSQNZEOPZ-UHFFFAOYSA-N
XLogP1.91
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-prop-2-ynylbut-2-yn-1-amine?
The IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-prop-2-ynylbut-2-yn-1-amine (CID 71988856) is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-prop-2-ynylbut-2-yn-1-amine.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-prop-2-ynylbut-2-yn-1-amine?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-prop-2-ynylbut-2-yn-1-amine is C#CCN(CC#CC)Cc1csc(C)n1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-prop-2-ynylbut-2-yn-1-amine?
The InChIKey is GZOGLLSQNZEOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-4-6-8-14(7-5-2)9-12-10-15-11(3)13-12/h2,10H,7-9H2,1,3H3.
What are the key properties of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-prop-2-ynylbut-2-yn-1-amine?
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-prop-2-ynylbut-2-yn-1-amine has a molecular weight of 218.32 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-prop-2-ynylbut-2-yn-1-amine is sourced from PubChem (CID 71988856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).