2-(1,3-thiazol-5-yl)ethynamine

C5H4N2S — CID 174544163

IUPAC2-(1,3-thiazol-5-yl)ethynamine
SMILESNC#Cc1cncs1
InChIInChI=1S/C5H4N2S/c6-2-1-5-3-7-4-8-5/h3-4H,6H2
InChIKeyVKAKJZZLMYUEBQ-UHFFFAOYSA-N
MW124.17 g/mol
LogP0.41
Rot. Bonds

About 2-(1,3-thiazol-5-yl)ethynamine

2-(1,3-thiazol-5-yl)ethynamine (PubChem CID 174544163) has the molecular formula C5H4N2S and a molecular weight of 124.17 g/mol. Its IUPAC name is 2-(1,3-thiazol-5-yl)ethynamine.

Molecular Properties

Compound Name2-(1,3-thiazol-5-yl)ethynamine
PubChem CID174544163
Molecular FormulaC5H4N2S
Molecular Weight124.17 g/mol
Exact Mass124.01
IUPAC Name2-(1,3-thiazol-5-yl)ethynamine
SMILESNC#Cc1cncs1
InChIInChI=1S/C5H4N2S/c6-2-1-5-3-7-4-8-5/h3-4H,6H2
InChIKeyVKAKJZZLMYUEBQ-UHFFFAOYSA-N
XLogP0.41
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.17
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-5-yl)ethynamine?
The IUPAC name of 2-(1,3-thiazol-5-yl)ethynamine (CID 174544163) is 2-(1,3-thiazol-5-yl)ethynamine.
What is the SMILES notation for 2-(1,3-thiazol-5-yl)ethynamine?
The canonical SMILES for 2-(1,3-thiazol-5-yl)ethynamine is NC#Cc1cncs1.
What is the InChIKey of 2-(1,3-thiazol-5-yl)ethynamine?
The InChIKey is VKAKJZZLMYUEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2S/c6-2-1-5-3-7-4-8-5/h3-4H,6H2.
What are the key properties of 2-(1,3-thiazol-5-yl)ethynamine?
2-(1,3-thiazol-5-yl)ethynamine has a molecular weight of 124.17 g/mol, XLogP of 0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-5-yl)ethynamine is sourced from PubChem (CID 174544163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).