ethyl 2-(ethylcarbamothioylamino)-4-phenylthiophene-3-carboxylate

C16H18N2O2S2 — CID 2375612

IUPACethyl 2-(ethylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
SMILESCCNC(=S)Nc1scc(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C16H18N2O2S2/c1-3-17-16(21)18-14-13(15(19)20-4-2)12(10-22-14)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H2,17,18,21)
InChIKeyLQGIQJACWAZACY-UHFFFAOYSA-N
MW334.47 g/mol
LogP3.90
Rot. Bonds5

About ethyl 2-(ethylcarbamothioylamino)-4-phenylthiophene-3-carboxylate

ethyl 2-(ethylcarbamothioylamino)-4-phenylthiophene-3-carboxylate (PubChem CID 2375612) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is ethyl 2-(ethylcarbamothioylamino)-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(ethylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
PubChem CID2375612
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Nameethyl 2-(ethylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
SMILESCCNC(=S)Nc1scc(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C16H18N2O2S2/c1-3-17-16(21)18-14-13(15(19)20-4-2)12(10-22-14)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H2,17,18,21)
InChIKeyLQGIQJACWAZACY-UHFFFAOYSA-N
XLogP3.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(ethylcarbamothioylamino)-4-phenylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethylcarbamothioylamino)-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(ethylcarbamothioylamino)-4-phenylthiophene-3-carboxylate (CID 2375612) is ethyl 2-(ethylcarbamothioylamino)-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(ethylcarbamothioylamino)-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(ethylcarbamothioylamino)-4-phenylthiophene-3-carboxylate is CCNC(=S)Nc1scc(-c2ccccc2)c1C(=O)OCC.
What is the InChIKey of ethyl 2-(ethylcarbamothioylamino)-4-phenylthiophene-3-carboxylate?
The InChIKey is LQGIQJACWAZACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c1-3-17-16(21)18-14-13(15(19)20-4-2)12(10-22-14)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H2,17,18,21).
What are the key properties of ethyl 2-(ethylcarbamothioylamino)-4-phenylthiophene-3-carboxylate?
ethyl 2-(ethylcarbamothioylamino)-4-phenylthiophene-3-carboxylate has a molecular weight of 334.47 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethylcarbamothioylamino)-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2375612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).