ethyl 5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C13H20N4O2S — CID 135577361

IUPACethyl 5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCNC(=S)N/N=C/c1[nH]c(C)c(C(=O)OCC)c1C
InChIInChI=1S/C13H20N4O2S/c1-5-14-13(20)17-15-7-10-8(3)11(9(4)16-10)12(18)19-6-2/h7,16H,5-6H2,1-4H3,(H2,14,17,20)/b15-7+
InChIKeyGDXYXADUYOZNRI-VIZOYTHASA-N
MW296.40 g/mol
LogP1.63
Rot. Bonds5

About ethyl 5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135577361) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is ethyl 5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID135577361
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Nameethyl 5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCNC(=S)N/N=C/c1[nH]c(C)c(C(=O)OCC)c1C
InChIInChI=1S/C13H20N4O2S/c1-5-14-13(20)17-15-7-10-8(3)11(9(4)16-10)12(18)19-6-2/h7,16H,5-6H2,1-4H3,(H2,14,17,20)/b15-7+
InChIKeyGDXYXADUYOZNRI-VIZOYTHASA-N
XLogP1.63
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135577361) is ethyl 5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCNC(=S)N/N=C/c1[nH]c(C)c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is GDXYXADUYOZNRI-VIZOYTHASA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-5-14-13(20)17-15-7-10-8(3)11(9(4)16-10)12(18)19-6-2/h7,16H,5-6H2,1-4H3,(H2,14,17,20)/b15-7+.
What are the key properties of ethyl 5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 296.40 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135577361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).