2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid

C12H19N3O3S — CID 63114273

IUPAC2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)NCCCCN)c(C(=O)O)c1C
InChIInChI=1S/C12H19N3O3S/c1-7-8(2)19-10(9(7)11(16)17)15-12(18)14-6-4-3-5-13/h3-6,13H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyNEGWFYSOCCEDDV-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.92
Rot. Bonds6

About 2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid

2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid (PubChem CID 63114273) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
PubChem CID63114273
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)NCCCCN)c(C(=O)O)c1C
InChIInChI=1S/C12H19N3O3S/c1-7-8(2)19-10(9(7)11(16)17)15-12(18)14-6-4-3-5-13/h3-6,13H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyNEGWFYSOCCEDDV-UHFFFAOYSA-N
XLogP1.92
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114718
2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114240
2-(2-methoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63113507
4,5-dimethyl-2-(pent-3-ynylcarbamoylamino)thiophene-3-carboxylic acid
CID 116644675
2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114436
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114088
4,5-dimethyl-2-(methylcarbamoylamino)thiophene-3-carboxylic acid
CID 55219459
2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 106248370
2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid
CID 22053847
2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114078
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 107854026
4,5-dimethyl-2-[(3-methylcyclopentyl)methylcarbamoylamino]thiophene-3-carboxylic acid
CID 107414198

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid?
The IUPAC name of 2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid (CID 63114273) is 2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid is Cc1sc(NC(=O)NCCCCN)c(C(=O)O)c1C.
What is the InChIKey of 2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid?
The InChIKey is NEGWFYSOCCEDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-7-8(2)19-10(9(7)11(16)17)15-12(18)14-6-4-3-5-13/h3-6,13H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid?
2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 1.92, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid is sourced from PubChem (CID 63114273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).