(2S)-N-(furan-2-ylmethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide

C16H18N2OS — CID 8657890

IUPAC(2S)-N-(furan-2-ylmethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESC[C@H]1CCc2ccccc2N1C(=S)NCc1ccco1
InChIInChI=1S/C16H18N2OS/c1-12-8-9-13-5-2-3-7-15(13)18(12)16(20)17-11-14-6-4-10-19-14/h2-7,10,12H,8-9,11H2,1H3,(H,17,20)/t12-/m0/s1
InChIKeyJLWHMNVFDRPWOR-LBPRGKRZSA-N
MW286.40 g/mol
LogP3.50
Rot. Bonds2

About (2S)-N-(furan-2-ylmethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide

(2S)-N-(furan-2-ylmethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide (PubChem CID 8657890) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is (2S)-N-(furan-2-ylmethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound Name(2S)-N-(furan-2-ylmethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
PubChem CID8657890
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name(2S)-N-(furan-2-ylmethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESC[C@H]1CCc2ccccc2N1C(=S)NCc1ccco1
InChIInChI=1S/C16H18N2OS/c1-12-8-9-13-5-2-3-7-15(13)18(12)16(20)17-11-14-6-4-10-19-14/h2-7,10,12H,8-9,11H2,1H3,(H,17,20)/t12-/m0/s1
InChIKeyJLWHMNVFDRPWOR-LBPRGKRZSA-N
XLogP3.50
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 8657869
N-(furan-2-ylmethyl)-N'-methyl-2,3-dihydroindole-1-carboximidamide
CID 110984232
2-methyl-N-(thiophen-2-ylmethyl)-2,3-dihydroindole-1-carbothioamide
CID 46800236
1-(2,3-dihydro-1H-inden-1-yl)-3-(furan-2-ylmethyl)urea
CID 47127905
N-ethyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19654814
N-(furan-2-ylmethyl)-2,2-dimethylpropanethioamide
CID 58911707
N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-3-methylpiperazine-1-carbothioamide
CID 3749798
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 46674319
1-(furan-2-ylmethyl)-3-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]thiourea
CID 51881993
(2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 100831120
N-(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 82287654
methyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetate
CID 112616576

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(furan-2-ylmethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
The IUPAC name of (2S)-N-(furan-2-ylmethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide (CID 8657890) is (2S)-N-(furan-2-ylmethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for (2S)-N-(furan-2-ylmethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for (2S)-N-(furan-2-ylmethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide is C[C@H]1CCc2ccccc2N1C(=S)NCc1ccco1.
What is the InChIKey of (2S)-N-(furan-2-ylmethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
The InChIKey is JLWHMNVFDRPWOR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-12-8-9-13-5-2-3-7-15(13)18(12)16(20)17-11-14-6-4-10-19-14/h2-7,10,12H,8-9,11H2,1H3,(H,17,20)/t12-/m0/s1.
What are the key properties of (2S)-N-(furan-2-ylmethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
(2S)-N-(furan-2-ylmethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide has a molecular weight of 286.40 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(furan-2-ylmethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 8657890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).