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

C11H17N3O3S — CID 15829702

IUPAC2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
SMILESCN(C)CCCNC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-14(2)6-3-5-12-11(17)13-9-8(10(15)16)4-7-18-9/h4,7H,3,5-6H2,1-2H3,(H,15,16)(H2,12,13,17)
InChIKeyFJNNHFTUCWVNEC-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.52
Rot. Bonds6

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

2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid (PubChem CID 15829702) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
PubChem CID15829702
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
SMILESCN(C)CCCNC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-14(2)6-3-5-12-11(17)13-9-8(10(15)16)4-7-18-9/h4,7H,3,5-6H2,1-2H3,(H,15,16)(H2,12,13,17)
InChIKeyFJNNHFTUCWVNEC-UHFFFAOYSA-N
XLogP1.52
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.52
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-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid
CID 106049277
2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 63113433
2-(5-hydroxypentylcarbamoylamino)thiophene-3-carboxylic acid
CID 107318257
2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid
CID 115326341
2-[3-(methanesulfonamido)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 106340230
2-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114576
2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114347
2-(3-pyrrolidin-1-ylpropylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113931
2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]thiophene-3-carboxylic acid
CID 63113877
2-(2-ethoxyethylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113875
2-[[(E)-pent-3-enyl]carbamoylamino]thiophene-3-carboxylic acid
CID 113465789
2-[2-(2-methoxyethoxy)ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114663

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid (CID 15829702) is 2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid is CN(C)CCCNC(=O)Nc1sccc1C(=O)O.
What is the InChIKey of 2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is FJNNHFTUCWVNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-14(2)6-3-5-12-11(17)13-9-8(10(15)16)4-7-18-9/h4,7H,3,5-6H2,1-2H3,(H,15,16)(H2,12,13,17).
What are the key properties of 2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid?
2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 15829702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).