tert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate

C17H25N3O2S — CID 84551509

IUPACtert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=S)N1CCCc2ccccc21
InChIInChI=1S/C17H25N3O2S/c1-17(2,3)22-16(21)19-11-10-18-15(23)20-12-6-8-13-7-4-5-9-14(13)20/h4-5,7,9H,6,8,10-12H2,1-3H3,(H,18,23)(H,19,21)
InChIKeyVZFNFLSHWUOMNA-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate

tert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate (PubChem CID 84551509) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate
PubChem CID84551509
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Nametert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=S)N1CCCc2ccccc21
InChIInChI=1S/C17H25N3O2S/c1-17(2,3)22-16(21)19-11-10-18-15(23)20-12-6-8-13-7-4-5-9-14(13)20/h4-5,7,9H,6,8,10-12H2,1-3H3,(H,18,23)(H,19,21)
InChIKeyVZFNFLSHWUOMNA-UHFFFAOYSA-N
XLogP2.84
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553563
tert-butyl N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]carbamate
CID 112757446
N-ethyl-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 4778898
tert-butyl N-(3,4-dihydro-2H-quinolin-1-yl)carbamate
CID 150205749
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734594
N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-(2-methylphenyl)acetamide
CID 26163816
tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111560237
tert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate
CID 110985252
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide
CID 43120466
(E)-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-phenylprop-2-enamide
CID 905163
tert-butyl N-[3-[[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111885815
tert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 110985251

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate (CID 84551509) is tert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=S)N1CCCc2ccccc21.
What is the InChIKey of tert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate?
The InChIKey is VZFNFLSHWUOMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-17(2,3)22-16(21)19-11-10-18-15(23)20-12-6-8-13-7-4-5-9-14(13)20/h4-5,7,9H,6,8,10-12H2,1-3H3,(H,18,23)(H,19,21).
What are the key properties of tert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate?
tert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate has a molecular weight of 335.47 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate is sourced from PubChem (CID 84551509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).