6-fluoro-2-methyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide

C16H21FN2OS — CID 4767953

IUPAC6-fluoro-2-methyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCC1CCc2cc(F)ccc2N1C(=S)NCC1CCCO1
InChIInChI=1S/C16H21FN2OS/c1-11-4-5-12-9-13(17)6-7-15(12)19(11)16(21)18-10-14-3-2-8-20-14/h6-7,9,11,14H,2-5,8,10H2,1H3,(H,18,21)
InChIKeyHYDBKJDKAGNQGB-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.02
Rot. Bonds2

About 6-fluoro-2-methyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide

6-fluoro-2-methyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide (PubChem CID 4767953) has the molecular formula C16H21FN2OS and a molecular weight of 308.42 g/mol. Its IUPAC name is 6-fluoro-2-methyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound Name6-fluoro-2-methyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
PubChem CID4767953
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC Name6-fluoro-2-methyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCC1CCc2cc(F)ccc2N1C(=S)NCC1CCCO1
InChIInChI=1S/C16H21FN2OS/c1-11-4-5-12-9-13(17)6-7-15(12)19(11)16(21)18-10-14-3-2-8-20-14/h6-7,9,11,14H,2-5,8,10H2,1H3,(H,18,21)
InChIKeyHYDBKJDKAGNQGB-UHFFFAOYSA-N
XLogP3.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.02
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

N-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 17298702
N-(2,4-difluorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19654784
2-[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 129421881
2-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 71999678
1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea
CID 16554021
[3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 4200957
(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydroindole-5-carboxamide
CID 92671126
(4aR,9bR)-2,8-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide
CID 7473028
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111920868
1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 27600507
(2R)-2-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 8657869

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The IUPAC name of 6-fluoro-2-methyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide (CID 4767953) is 6-fluoro-2-methyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for 6-fluoro-2-methyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for 6-fluoro-2-methyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide is CC1CCc2cc(F)ccc2N1C(=S)NCC1CCCO1.
What is the InChIKey of 6-fluoro-2-methyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The InChIKey is HYDBKJDKAGNQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS/c1-11-4-5-12-9-13(17)6-7-15(12)19(11)16(21)18-10-14-3-2-8-20-14/h6-7,9,11,14H,2-5,8,10H2,1H3,(H,18,21).
What are the key properties of 6-fluoro-2-methyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
6-fluoro-2-methyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide has a molecular weight of 308.42 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 4767953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).