N-methyl-4-(5-methyl-1,3-thiazol-2-yl)but-3-yn-1-amine

C9H12N2S — CID 170463717

IUPACN-methyl-4-(5-methyl-1,3-thiazol-2-yl)but-3-yn-1-amine
SMILESCNCCC#Cc1ncc(C)s1
InChIInChI=1S/C9H12N2S/c1-8-7-11-9(12-8)5-3-4-6-10-2/h7,10H,4,6H2,1-2H3
InChIKeyOXKRXRVGGLOEAT-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.41
Rot. Bonds2

About N-methyl-4-(5-methyl-1,3-thiazol-2-yl)but-3-yn-1-amine

N-methyl-4-(5-methyl-1,3-thiazol-2-yl)but-3-yn-1-amine (PubChem CID 170463717) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is N-methyl-4-(5-methyl-1,3-thiazol-2-yl)but-3-yn-1-amine.

Molecular Properties

Compound NameN-methyl-4-(5-methyl-1,3-thiazol-2-yl)but-3-yn-1-amine
PubChem CID170463717
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC NameN-methyl-4-(5-methyl-1,3-thiazol-2-yl)but-3-yn-1-amine
SMILESCNCCC#Cc1ncc(C)s1
InChIInChI=1S/C9H12N2S/c1-8-7-11-9(12-8)5-3-4-6-10-2/h7,10H,4,6H2,1-2H3
InChIKeyOXKRXRVGGLOEAT-UHFFFAOYSA-N
XLogP1.41
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.41
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(5-methyl-1,3-thiazol-2-yl)but-3-yn-1-amine?
The IUPAC name of N-methyl-4-(5-methyl-1,3-thiazol-2-yl)but-3-yn-1-amine (CID 170463717) is N-methyl-4-(5-methyl-1,3-thiazol-2-yl)but-3-yn-1-amine.
What is the SMILES notation for N-methyl-4-(5-methyl-1,3-thiazol-2-yl)but-3-yn-1-amine?
The canonical SMILES for N-methyl-4-(5-methyl-1,3-thiazol-2-yl)but-3-yn-1-amine is CNCCC#Cc1ncc(C)s1.
What is the InChIKey of N-methyl-4-(5-methyl-1,3-thiazol-2-yl)but-3-yn-1-amine?
The InChIKey is OXKRXRVGGLOEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-8-7-11-9(12-8)5-3-4-6-10-2/h7,10H,4,6H2,1-2H3.
What are the key properties of N-methyl-4-(5-methyl-1,3-thiazol-2-yl)but-3-yn-1-amine?
N-methyl-4-(5-methyl-1,3-thiazol-2-yl)but-3-yn-1-amine has a molecular weight of 180.28 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(5-methyl-1,3-thiazol-2-yl)but-3-yn-1-amine is sourced from PubChem (CID 170463717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).