ethyl 5-ethyl-2-(2-methylprop-2-enylcarbamothioylamino)thiophene-3-carboxylate

C14H20N2O2S2 — CID 812449

IUPACethyl 5-ethyl-2-(2-methylprop-2-enylcarbamothioylamino)thiophene-3-carboxylate
SMILESC=C(C)CNC(=S)Nc1sc(CC)cc1C(=O)OCC
InChIInChI=1S/C14H20N2O2S2/c1-5-10-7-11(13(17)18-6-2)12(20-10)16-14(19)15-8-9(3)4/h7H,3,5-6,8H2,1-2,4H3,(H2,15,16,19)
InChIKeyXAVRSNFFLMLPKZ-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.35
Rot. Bonds6

About ethyl 5-ethyl-2-(2-methylprop-2-enylcarbamothioylamino)thiophene-3-carboxylate

ethyl 5-ethyl-2-(2-methylprop-2-enylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 812449) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is ethyl 5-ethyl-2-(2-methylprop-2-enylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-(2-methylprop-2-enylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID812449
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Nameethyl 5-ethyl-2-(2-methylprop-2-enylcarbamothioylamino)thiophene-3-carboxylate
SMILESC=C(C)CNC(=S)Nc1sc(CC)cc1C(=O)OCC
InChIInChI=1S/C14H20N2O2S2/c1-5-10-7-11(13(17)18-6-2)12(20-10)16-14(19)15-8-9(3)4/h7H,3,5-6,8H2,1-2,4H3,(H2,15,16,19)
InChIKeyXAVRSNFFLMLPKZ-UHFFFAOYSA-N
XLogP3.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-ethyl-2-(2-methylprop-2-enylcarbamothioylamino)thiophene-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 5-ethyl-2-(2-methylprop-2-enylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-(2-methylprop-2-enylcarbamothioylamino)thiophene-3-carboxylate (CID 812449) is ethyl 5-ethyl-2-(2-methylprop-2-enylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-(2-methylprop-2-enylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-(2-methylprop-2-enylcarbamothioylamino)thiophene-3-carboxylate is C=C(C)CNC(=S)Nc1sc(CC)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-ethyl-2-(2-methylprop-2-enylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is XAVRSNFFLMLPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-5-10-7-11(13(17)18-6-2)12(20-10)16-14(19)15-8-9(3)4/h7H,3,5-6,8H2,1-2,4H3,(H2,15,16,19).
What are the key properties of ethyl 5-ethyl-2-(2-methylprop-2-enylcarbamothioylamino)thiophene-3-carboxylate?
ethyl 5-ethyl-2-(2-methylprop-2-enylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 312.46 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-(2-methylprop-2-enylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 812449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).