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

C16H21N3O2S — CID 3706946

IUPACethyl 2-(prop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESC=CCNC(=S)Nc1nc2c(cc1C(=O)OCC)CCCC2
InChIInChI=1S/C16H21N3O2S/c1-3-9-17-16(22)19-14-12(15(20)21-4-2)10-11-7-5-6-8-13(11)18-14/h3,10H,1,4-9H2,2H3,(H2,17,18,19,22)
InChIKeyBZMMSFAELRGINY-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.61
Rot. Bonds5

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

ethyl 2-(prop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 3706946) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is ethyl 2-(prop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(prop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID3706946
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Nameethyl 2-(prop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESC=CCNC(=S)Nc1nc2c(cc1C(=O)OCC)CCCC2
InChIInChI=1S/C16H21N3O2S/c1-3-9-17-16(22)19-14-12(15(20)21-4-2)10-11-7-5-6-8-13(11)18-14/h3,10H,1,4-9H2,2H3,(H2,17,18,19,22)
InChIKeyBZMMSFAELRGINY-UHFFFAOYSA-N
XLogP2.61
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.61
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 2-(prop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(prop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate (CID 3706946) is ethyl 2-(prop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(prop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(prop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate is C=CCNC(=S)Nc1nc2c(cc1C(=O)OCC)CCCC2.
What is the InChIKey of ethyl 2-(prop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is BZMMSFAELRGINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-3-9-17-16(22)19-14-12(15(20)21-4-2)10-11-7-5-6-8-13(11)18-14/h3,10H,1,4-9H2,2H3,(H2,17,18,19,22).
What are the key properties of ethyl 2-(prop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate?
ethyl 2-(prop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(prop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 3706946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).