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

C17H23N3O2S — CID 3751938

IUPACethyl 2-(2-methylprop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESC=C(C)CNC(=S)Nc1nc2c(cc1C(=O)OCC)CCCC2
InChIInChI=1S/C17H23N3O2S/c1-4-22-16(21)13-9-12-7-5-6-8-14(12)19-15(13)20-17(23)18-10-11(2)3/h9H,2,4-8,10H2,1,3H3,(H2,18,19,20,23)
InChIKeyUAYKOODCZWRVOR-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.00
Rot. Bonds5

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

ethyl 2-(2-methylprop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 3751938) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is ethyl 2-(2-methylprop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-methylprop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID3751938
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Nameethyl 2-(2-methylprop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESC=C(C)CNC(=S)Nc1nc2c(cc1C(=O)OCC)CCCC2
InChIInChI=1S/C17H23N3O2S/c1-4-22-16(21)13-9-12-7-5-6-8-14(12)19-15(13)20-17(23)18-10-11(2)3/h9H,2,4-8,10H2,1,3H3,(H2,18,19,20,23)
InChIKeyUAYKOODCZWRVOR-UHFFFAOYSA-N
XLogP3.00
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.00
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-(2-methylprop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(2-methylprop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate (CID 3751938) is ethyl 2-(2-methylprop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-methylprop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(2-methylprop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate is C=C(C)CNC(=S)Nc1nc2c(cc1C(=O)OCC)CCCC2.
What is the InChIKey of ethyl 2-(2-methylprop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is UAYKOODCZWRVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-4-22-16(21)13-9-12-7-5-6-8-14(12)19-15(13)20-17(23)18-10-11(2)3/h9H,2,4-8,10H2,1,3H3,(H2,18,19,20,23).
What are the key properties of ethyl 2-(2-methylprop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate?
ethyl 2-(2-methylprop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 333.46 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylprop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 3751938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).