2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid

C9H14N4O2S — CID 139707658

IUPAC2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCCCC/N=C(\N)Nc1nc(C(=O)O)cs1
InChIInChI=1S/C9H14N4O2S/c1-2-3-4-11-8(10)13-9-12-6(5-16-9)7(14)15/h5H,2-4H2,1H3,(H,14,15)(H3,10,11,12,13)
InChIKeyMDKCRVOMQHMCCH-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.37
Rot. Bonds5

About 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid

2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 139707658) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID139707658
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCCCC/N=C(\N)Nc1nc(C(=O)O)cs1
InChIInChI=1S/C9H14N4O2S/c1-2-3-4-11-8(10)13-9-12-6(5-16-9)7(14)15/h5H,2-4H2,1H3,(H,14,15)(H3,10,11,12,13)
InChIKeyMDKCRVOMQHMCCH-UHFFFAOYSA-N
XLogP1.37
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid (CID 139707658) is 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid is CCCC/N=C(\N)Nc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MDKCRVOMQHMCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-2-3-4-11-8(10)13-9-12-6(5-16-9)7(14)15/h5H,2-4H2,1H3,(H,14,15)(H3,10,11,12,13).
What are the key properties of 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid?
2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 242.30 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 139707658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).