ethyl 2-(benzylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate

C20H23N3O2S — CID 5135847

IUPACethyl 2-(benzylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c(nc1NC(=S)NCc1ccccc1)CCCC2
InChIInChI=1S/C20H23N3O2S/c1-2-25-19(24)16-12-15-10-6-7-11-17(15)22-18(16)23-20(26)21-13-14-8-4-3-5-9-14/h3-5,8-9,12H,2,6-7,10-11,13H2,1H3,(H2,21,22,23,26)
InChIKeyMFTHXNCEXZHZIC-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.62
Rot. Bonds5

About ethyl 2-(benzylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate

ethyl 2-(benzylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 5135847) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is ethyl 2-(benzylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID5135847
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Nameethyl 2-(benzylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c(nc1NC(=S)NCc1ccccc1)CCCC2
InChIInChI=1S/C20H23N3O2S/c1-2-25-19(24)16-12-15-10-6-7-11-17(15)22-18(16)23-20(26)21-13-14-8-4-3-5-9-14/h3-5,8-9,12H,2,6-7,10-11,13H2,1H3,(H2,21,22,23,26)
InChIKeyMFTHXNCEXZHZIC-UHFFFAOYSA-N
XLogP3.62
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(benzylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate (CID 5135847) is ethyl 2-(benzylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(benzylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(benzylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)c1cc2c(nc1NC(=S)NCc1ccccc1)CCCC2.
What is the InChIKey of ethyl 2-(benzylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is MFTHXNCEXZHZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-2-25-19(24)16-12-15-10-6-7-11-17(15)22-18(16)23-20(26)21-13-14-8-4-3-5-9-14/h3-5,8-9,12H,2,6-7,10-11,13H2,1H3,(H2,21,22,23,26).
What are the key properties of ethyl 2-(benzylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate?
ethyl 2-(benzylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 369.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 5135847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).