2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid

C13H21N3O3S — CID 63113433

IUPAC2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
SMILESCCN(CC)CCCNC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-3-16(4-2)8-5-7-14-13(19)15-11-10(12(17)18)6-9-20-11/h6,9H,3-5,7-8H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyUNYCHKUCJYBNCH-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.30
Rot. Bonds8

About 2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid

2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid (PubChem CID 63113433) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
PubChem CID63113433
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
SMILESCCN(CC)CCCNC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-3-16(4-2)8-5-7-14-13(19)15-11-10(12(17)18)6-9-20-11/h6,9H,3-5,7-8H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyUNYCHKUCJYBNCH-UHFFFAOYSA-N
XLogP2.30
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 15829702
2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid
CID 106049277
2-(5-hydroxypentylcarbamoylamino)thiophene-3-carboxylic acid
CID 107318257
2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]thiophene-3-carboxylic acid
CID 63113877
2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid
CID 115326341
2-[3-(methanesulfonamido)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 106340230
2-(2-ethoxyethylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113875
2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114347
1-[3-(diethylamino)propyl]-3-thiophen-2-ylurea
CID 108889188
2-[1-(diethylamino)propan-2-ylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114786
2-(3-pyrrolidin-1-ylpropylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113931
2-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114576

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid (CID 63113433) is 2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid is CCN(CC)CCCNC(=O)Nc1sccc1C(=O)O.
What is the InChIKey of 2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is UNYCHKUCJYBNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-3-16(4-2)8-5-7-14-13(19)15-11-10(12(17)18)6-9-20-11/h6,9H,3-5,7-8H2,1-2H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid?
2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 299.40 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 63113433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).