ethyl 5-[(E)-N-(ethylcarbamothioylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C14H22N4O2S — CID 135612284

IUPACethyl 5-[(E)-N-(ethylcarbamothioylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCNC(=S)N/N=C(\C)c1[nH]c(C)c(C(=O)OCC)c1C
InChIInChI=1S/C14H22N4O2S/c1-6-15-14(21)18-17-10(5)12-8(3)11(9(4)16-12)13(19)20-7-2/h16H,6-7H2,1-5H3,(H2,15,18,21)/b17-10+
InChIKeyLOLSEVXXMXVJHF-LICLKQGHSA-N
MW310.42 g/mol
LogP2.02
Rot. Bonds5

About ethyl 5-[(E)-N-(ethylcarbamothioylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(E)-N-(ethylcarbamothioylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135612284) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethyl 5-[(E)-N-(ethylcarbamothioylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-N-(ethylcarbamothioylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID135612284
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Nameethyl 5-[(E)-N-(ethylcarbamothioylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCNC(=S)N/N=C(\C)c1[nH]c(C)c(C(=O)OCC)c1C
InChIInChI=1S/C14H22N4O2S/c1-6-15-14(21)18-17-10(5)12-8(3)11(9(4)16-12)13(19)20-7-2/h16H,6-7H2,1-5H3,(H2,15,18,21)/b17-10+
InChIKeyLOLSEVXXMXVJHF-LICLKQGHSA-N
XLogP2.02
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.02
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)-N-(ethylcarbamothioylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-N-(ethylcarbamothioylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135612284) is ethyl 5-[(E)-N-(ethylcarbamothioylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-N-(ethylcarbamothioylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-N-(ethylcarbamothioylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCNC(=S)N/N=C(\C)c1[nH]c(C)c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 5-[(E)-N-(ethylcarbamothioylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LOLSEVXXMXVJHF-LICLKQGHSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-6-15-14(21)18-17-10(5)12-8(3)11(9(4)16-12)13(19)20-7-2/h16H,6-7H2,1-5H3,(H2,15,18,21)/b17-10+.
What are the key properties of ethyl 5-[(E)-N-(ethylcarbamothioylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(E)-N-(ethylcarbamothioylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-N-(ethylcarbamothioylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135612284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).