2-(diethylcarbamothioylamino)thiophene-3-carboxylic acid

C10H14N2O2S2 — CID 10848828

IUPAC2-(diethylcarbamothioylamino)thiophene-3-carboxylic acid
SMILESCCN(CC)C(=S)Nc1sccc1C(=O)O
InChIInChI=1S/C10H14N2O2S2/c1-3-12(4-2)10(15)11-8-7(9(13)14)5-6-16-8/h5-6H,3-4H2,1-2H3,(H,11,15)(H,13,14)
InChIKeySUHPYYIBWZHIQA-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.48
Rot. Bonds4

About 2-(diethylcarbamothioylamino)thiophene-3-carboxylic acid

2-(diethylcarbamothioylamino)thiophene-3-carboxylic acid (PubChem CID 10848828) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-(diethylcarbamothioylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(diethylcarbamothioylamino)thiophene-3-carboxylic acid
PubChem CID10848828
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Name2-(diethylcarbamothioylamino)thiophene-3-carboxylic acid
SMILESCCN(CC)C(=S)Nc1sccc1C(=O)O
InChIInChI=1S/C10H14N2O2S2/c1-3-12(4-2)10(15)11-8-7(9(13)14)5-6-16-8/h5-6H,3-4H2,1-2H3,(H,11,15)(H,13,14)
InChIKeySUHPYYIBWZHIQA-UHFFFAOYSA-N
XLogP2.48
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylcarbamothioylamino)thiophene-3-carboxylic acid?
The IUPAC name of 2-(diethylcarbamothioylamino)thiophene-3-carboxylic acid (CID 10848828) is 2-(diethylcarbamothioylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(diethylcarbamothioylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(diethylcarbamothioylamino)thiophene-3-carboxylic acid is CCN(CC)C(=S)Nc1sccc1C(=O)O.
What is the InChIKey of 2-(diethylcarbamothioylamino)thiophene-3-carboxylic acid?
The InChIKey is SUHPYYIBWZHIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S2/c1-3-12(4-2)10(15)11-8-7(9(13)14)5-6-16-8/h5-6H,3-4H2,1-2H3,(H,11,15)(H,13,14).
What are the key properties of 2-(diethylcarbamothioylamino)thiophene-3-carboxylic acid?
2-(diethylcarbamothioylamino)thiophene-3-carboxylic acid has a molecular weight of 258.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamothioylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 10848828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).