(1S,5R)-N-(2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide

C17H23FN2S — CID 7962412

IUPAC(1S,5R)-N-(2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=S)Nc2ccccc2F)C1
InChIInChI=1S/C17H23FN2S/c1-16(2)8-12-9-17(3,10-16)11-20(12)15(21)19-14-7-5-4-6-13(14)18/h4-7,12H,8-11H2,1-3H3,(H,19,21)/t12-,17-/m1/s1
InChIKeyFYKVEPBIDVMZHD-SJKOYZFVSA-N
MW306.45 g/mol
LogP4.42
Rot. Bonds1

About (1S,5R)-N-(2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide

(1S,5R)-N-(2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide (PubChem CID 7962412) has the molecular formula C17H23FN2S and a molecular weight of 306.45 g/mol. Its IUPAC name is (1S,5R)-N-(2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide.

Molecular Properties

Compound Name(1S,5R)-N-(2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
PubChem CID7962412
Molecular FormulaC17H23FN2S
Molecular Weight306.45 g/mol
Exact Mass306.16
IUPAC Name(1S,5R)-N-(2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=S)Nc2ccccc2F)C1
InChIInChI=1S/C17H23FN2S/c1-16(2)8-12-9-17(3,10-16)11-20(12)15(21)19-14-7-5-4-6-13(14)18/h4-7,12H,8-11H2,1-3H3,(H,19,21)/t12-,17-/m1/s1
InChIKeyFYKVEPBIDVMZHD-SJKOYZFVSA-N
XLogP4.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-N-(2-chlorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 2385774
N-(3,5-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 23828132
(1R,5S)-1,3,3-trimethyl-N-(thiophen-2-ylmethyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 2401168
(1R,5S)-N-cyclohexyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 40609118
N-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioyl]thiophene-2-carboxamide
CID 98289115
1,3,3-trimethyl-N,N-diphenyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 5130823
2-oxo-N-(2-propan-2-ylphenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
CID 108500567
N-(2-fluorophenyl)piperazine-1-carbothioamide
CID 82292486
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-fluorobenzoate
CID 7873271
N-[2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethoxy]phenyl]acetamide
CID 4552560
N-(2-fluorophenyl)morpholine-4-carbothioamide
CID 709147
[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98217025

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-(2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The IUPAC name of (1S,5R)-N-(2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide (CID 7962412) is (1S,5R)-N-(2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide.
What is the SMILES notation for (1S,5R)-N-(2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The canonical SMILES for (1S,5R)-N-(2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide is CC1(C)C[C@@H]2C[C@@](C)(CN2C(=S)Nc2ccccc2F)C1.
What is the InChIKey of (1S,5R)-N-(2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The InChIKey is FYKVEPBIDVMZHD-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H23FN2S/c1-16(2)8-12-9-17(3,10-16)11-20(12)15(21)19-14-7-5-4-6-13(14)18/h4-7,12H,8-11H2,1-3H3,(H,19,21)/t12-,17-/m1/s1.
What are the key properties of (1S,5R)-N-(2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
(1S,5R)-N-(2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide has a molecular weight of 306.45 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-(2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide is sourced from PubChem (CID 7962412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).