3-fluoro-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide

C17H17FN2S — CID 43657710

IUPAC3-fluoro-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide
SMILESCC1CCc2ccccc2N1c1ccc(C(N)=S)cc1F
InChIInChI=1S/C17H17FN2S/c1-11-6-7-12-4-2-3-5-15(12)20(11)16-9-8-13(17(19)21)10-14(16)18/h2-5,8-11H,6-7H2,1H3,(H2,19,21)
InChIKeyGONWWJZTZIATOM-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.93
Rot. Bonds2

About 3-fluoro-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide

3-fluoro-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide (PubChem CID 43657710) has the molecular formula C17H17FN2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-fluoro-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide
PubChem CID43657710
Molecular FormulaC17H17FN2S
Molecular Weight300.40 g/mol
Exact Mass300.11
IUPAC Name3-fluoro-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide
SMILESCC1CCc2ccccc2N1c1ccc(C(N)=S)cc1F
InChIInChI=1S/C17H17FN2S/c1-11-6-7-12-4-2-3-5-15(12)20(11)16-9-8-13(17(19)21)10-14(16)18/h2-5,8-11H,6-7H2,1H3,(H2,19,21)
InChIKeyGONWWJZTZIATOM-UHFFFAOYSA-N
XLogP3.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide (CID 43657710) is 3-fluoro-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide is CC1CCc2ccccc2N1c1ccc(C(N)=S)cc1F.
What is the InChIKey of 3-fluoro-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide?
The InChIKey is GONWWJZTZIATOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2S/c1-11-6-7-12-4-2-3-5-15(12)20(11)16-9-8-13(17(19)21)10-14(16)18/h2-5,8-11H,6-7H2,1H3,(H2,19,21).
What are the key properties of 3-fluoro-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide?
3-fluoro-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide has a molecular weight of 300.40 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 43657710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).