4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynamide

C8H9N3OS — CID 170472466

IUPAC4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynamide
SMILESCc1nc(N)sc1C#CCC(N)=O
InChIInChI=1S/C8H9N3OS/c1-5-6(13-8(10)11-5)3-2-4-7(9)12/h4H2,1H3,(H2,9,12)(H2,10,11)
InChIKeyUZDUNEAPTFQDRN-UHFFFAOYSA-N
MW195.25 g/mol
LogP0.26
Rot. Bonds1

About 4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynamide

4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynamide (PubChem CID 170472466) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is 4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynamide.

Molecular Properties

Compound Name4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynamide
PubChem CID170472466
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Name4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynamide
SMILESCc1nc(N)sc1C#CCC(N)=O
InChIInChI=1S/C8H9N3OS/c1-5-6(13-8(10)11-5)3-2-4-7(9)12/h4H2,1H3,(H2,9,12)(H2,10,11)
InChIKeyUZDUNEAPTFQDRN-UHFFFAOYSA-N
XLogP0.26
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynamide?
The IUPAC name of 4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynamide (CID 170472466) is 4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynamide.
What is the SMILES notation for 4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynamide?
The canonical SMILES for 4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynamide is Cc1nc(N)sc1C#CCC(N)=O.
What is the InChIKey of 4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynamide?
The InChIKey is UZDUNEAPTFQDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c1-5-6(13-8(10)11-5)3-2-4-7(9)12/h4H2,1H3,(H2,9,12)(H2,10,11).
What are the key properties of 4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynamide?
4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynamide has a molecular weight of 195.25 g/mol, XLogP of 0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynamide is sourced from PubChem (CID 170472466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).