N-but-3-en-2-yl-5-methyl-1,2-thiazole-3-carboxamide

C9H12N2OS — CID 131084341

IUPACN-but-3-en-2-yl-5-methyl-1,2-thiazole-3-carboxamide
SMILESC=CC(C)NC(=O)c1cc(C)sn1
InChIInChI=1S/C9H12N2OS/c1-4-6(2)10-9(12)8-5-7(3)13-11-8/h4-6H,1H2,2-3H3,(H,10,12)
InChIKeyJAXYXVLTDDESFX-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.76
Rot. Bonds3

About N-but-3-en-2-yl-5-methyl-1,2-thiazole-3-carboxamide

N-but-3-en-2-yl-5-methyl-1,2-thiazole-3-carboxamide (PubChem CID 131084341) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is N-but-3-en-2-yl-5-methyl-1,2-thiazole-3-carboxamide.

Molecular Properties

Compound NameN-but-3-en-2-yl-5-methyl-1,2-thiazole-3-carboxamide
PubChem CID131084341
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC NameN-but-3-en-2-yl-5-methyl-1,2-thiazole-3-carboxamide
SMILESC=CC(C)NC(=O)c1cc(C)sn1
InChIInChI=1S/C9H12N2OS/c1-4-6(2)10-9(12)8-5-7(3)13-11-8/h4-6H,1H2,2-3H3,(H,10,12)
InChIKeyJAXYXVLTDDESFX-UHFFFAOYSA-N
XLogP1.76
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-en-2-yl-5-methyl-1,2-thiazole-3-carboxamide?
The IUPAC name of N-but-3-en-2-yl-5-methyl-1,2-thiazole-3-carboxamide (CID 131084341) is N-but-3-en-2-yl-5-methyl-1,2-thiazole-3-carboxamide.
What is the SMILES notation for N-but-3-en-2-yl-5-methyl-1,2-thiazole-3-carboxamide?
The canonical SMILES for N-but-3-en-2-yl-5-methyl-1,2-thiazole-3-carboxamide is C=CC(C)NC(=O)c1cc(C)sn1.
What is the InChIKey of N-but-3-en-2-yl-5-methyl-1,2-thiazole-3-carboxamide?
The InChIKey is JAXYXVLTDDESFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-4-6(2)10-9(12)8-5-7(3)13-11-8/h4-6H,1H2,2-3H3,(H,10,12).
What are the key properties of N-but-3-en-2-yl-5-methyl-1,2-thiazole-3-carboxamide?
N-but-3-en-2-yl-5-methyl-1,2-thiazole-3-carboxamide has a molecular weight of 196.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-en-2-yl-5-methyl-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 131084341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).