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

C15H24N4O2S — CID 135577395

IUPACethyl 5-[(E)-(butylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCCCNC(=S)N/N=C/c1[nH]c(C)c(C(=O)OCC)c1C
InChIInChI=1S/C15H24N4O2S/c1-5-7-8-16-15(22)19-17-9-12-10(3)13(11(4)18-12)14(20)21-6-2/h9,18H,5-8H2,1-4H3,(H2,16,19,22)/b17-9+
InChIKeyHJJDVXWMVWTORT-RQZCQDPDSA-N
MW324.45 g/mol
LogP2.41
Rot. Bonds7

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

ethyl 5-[(E)-(butylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135577395) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is ethyl 5-[(E)-(butylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-(butylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID135577395
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Nameethyl 5-[(E)-(butylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCCCNC(=S)N/N=C/c1[nH]c(C)c(C(=O)OCC)c1C
InChIInChI=1S/C15H24N4O2S/c1-5-7-8-16-15(22)19-17-9-12-10(3)13(11(4)18-12)14(20)21-6-2/h9,18H,5-8H2,1-4H3,(H2,16,19,22)/b17-9+
InChIKeyHJJDVXWMVWTORT-RQZCQDPDSA-N
XLogP2.41
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-(butylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-(butylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135577395) is ethyl 5-[(E)-(butylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-(butylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-(butylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCCCNC(=S)N/N=C/c1[nH]c(C)c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 5-[(E)-(butylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is HJJDVXWMVWTORT-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-5-7-8-16-15(22)19-17-9-12-10(3)13(11(4)18-12)14(20)21-6-2/h9,18H,5-8H2,1-4H3,(H2,16,19,22)/b17-9+.
What are the key properties of ethyl 5-[(E)-(butylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(E)-(butylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-(butylcarbamothioylhydrazinylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135577395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).