ethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2-carboxylate

C12H16N2O2S2 — CID 8626429

IUPACethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2-carboxylate
SMILESC=CCNC(=S)Nc1cc(C)c(C(=O)OCC)s1
InChIInChI=1S/C12H16N2O2S2/c1-4-6-13-12(17)14-9-7-8(3)10(18-9)11(15)16-5-2/h4,7H,1,5-6H2,2-3H3,(H2,13,14,17)
InChIKeyHIVBQGNKAJURGA-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.71
Rot. Bonds5

About ethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2-carboxylate

ethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2-carboxylate (PubChem CID 8626429) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is ethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2-carboxylate
PubChem CID8626429
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Nameethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2-carboxylate
SMILESC=CCNC(=S)Nc1cc(C)c(C(=O)OCC)s1
InChIInChI=1S/C12H16N2O2S2/c1-4-6-13-12(17)14-9-7-8(3)10(18-9)11(15)16-5-2/h4,7H,1,5-6H2,2-3H3,(H2,13,14,17)
InChIKeyHIVBQGNKAJURGA-UHFFFAOYSA-N
XLogP2.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.71
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2-carboxylate (CID 8626429) is ethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2-carboxylate is C=CCNC(=S)Nc1cc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2-carboxylate?
The InChIKey is HIVBQGNKAJURGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-4-6-13-12(17)14-9-7-8(3)10(18-9)11(15)16-5-2/h4,7H,1,5-6H2,2-3H3,(H2,13,14,17).
What are the key properties of ethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2-carboxylate?
ethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2-carboxylate has a molecular weight of 284.41 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2-carboxylate is sourced from PubChem (CID 8626429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).