ethyl 2-(acetylcarbamothioylamino)-5-ethylthiophene-3-carboxylate

C12H16N2O3S2 — CID 786620

IUPACethyl 2-(acetylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=S)NC(C)=O
InChIInChI=1S/C12H16N2O3S2/c1-4-8-6-9(11(16)17-5-2)10(19-8)14-12(18)13-7(3)15/h6H,4-5H2,1-3H3,(H2,13,14,15,18)
InChIKeyZEEQQOSXJRSPPM-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.32
Rot. Bonds4

About ethyl 2-(acetylcarbamothioylamino)-5-ethylthiophene-3-carboxylate

ethyl 2-(acetylcarbamothioylamino)-5-ethylthiophene-3-carboxylate (PubChem CID 786620) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is ethyl 2-(acetylcarbamothioylamino)-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(acetylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
PubChem CID786620
Molecular FormulaC12H16N2O3S2
Molecular Weight300.41 g/mol
Exact Mass300.06
IUPAC Nameethyl 2-(acetylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=S)NC(C)=O
InChIInChI=1S/C12H16N2O3S2/c1-4-8-6-9(11(16)17-5-2)10(19-8)14-12(18)13-7(3)15/h6H,4-5H2,1-3H3,(H2,13,14,15,18)
InChIKeyZEEQQOSXJRSPPM-UHFFFAOYSA-N
XLogP2.32
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl 2-(acetylcarbamothioylamino)-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(acetylcarbamothioylamino)-5-ethylthiophene-3-carboxylate (CID 786620) is ethyl 2-(acetylcarbamothioylamino)-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(acetylcarbamothioylamino)-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(acetylcarbamothioylamino)-5-ethylthiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=S)NC(C)=O.
What is the InChIKey of ethyl 2-(acetylcarbamothioylamino)-5-ethylthiophene-3-carboxylate?
The InChIKey is ZEEQQOSXJRSPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-4-8-6-9(11(16)17-5-2)10(19-8)14-12(18)13-7(3)15/h6H,4-5H2,1-3H3,(H2,13,14,15,18).
What are the key properties of ethyl 2-(acetylcarbamothioylamino)-5-ethylthiophene-3-carboxylate?
ethyl 2-(acetylcarbamothioylamino)-5-ethylthiophene-3-carboxylate has a molecular weight of 300.41 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(acetylcarbamothioylamino)-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 786620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).