4-amino-3-(butylcarbamoyl)-1,2-thiazole-5-carboxylic acid

C9H13N3O3S — CID 50743430

IUPAC4-amino-3-(butylcarbamoyl)-1,2-thiazole-5-carboxylic acid
SMILESCCCCNC(=O)c1nsc(C(=O)O)c1N
InChIInChI=1S/C9H13N3O3S/c1-2-3-4-11-8(13)6-5(10)7(9(14)15)16-12-6/h2-4,10H2,1H3,(H,11,13)(H,14,15)
InChIKeyACGFLXWRKRXBKN-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.95
Rot. Bonds5

About 4-amino-3-(butylcarbamoyl)-1,2-thiazole-5-carboxylic acid

4-amino-3-(butylcarbamoyl)-1,2-thiazole-5-carboxylic acid (PubChem CID 50743430) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-amino-3-(butylcarbamoyl)-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-(butylcarbamoyl)-1,2-thiazole-5-carboxylic acid
PubChem CID50743430
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name4-amino-3-(butylcarbamoyl)-1,2-thiazole-5-carboxylic acid
SMILESCCCCNC(=O)c1nsc(C(=O)O)c1N
InChIInChI=1S/C9H13N3O3S/c1-2-3-4-11-8(13)6-5(10)7(9(14)15)16-12-6/h2-4,10H2,1H3,(H,11,13)(H,14,15)
InChIKeyACGFLXWRKRXBKN-UHFFFAOYSA-N
XLogP0.95
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(butylcarbamoyl)-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 4-amino-3-(butylcarbamoyl)-1,2-thiazole-5-carboxylic acid (CID 50743430) is 4-amino-3-(butylcarbamoyl)-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-amino-3-(butylcarbamoyl)-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 4-amino-3-(butylcarbamoyl)-1,2-thiazole-5-carboxylic acid is CCCCNC(=O)c1nsc(C(=O)O)c1N.
What is the InChIKey of 4-amino-3-(butylcarbamoyl)-1,2-thiazole-5-carboxylic acid?
The InChIKey is ACGFLXWRKRXBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-2-3-4-11-8(13)6-5(10)7(9(14)15)16-12-6/h2-4,10H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 4-amino-3-(butylcarbamoyl)-1,2-thiazole-5-carboxylic acid?
4-amino-3-(butylcarbamoyl)-1,2-thiazole-5-carboxylic acid has a molecular weight of 243.29 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(butylcarbamoyl)-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 50743430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).