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

C17H23ClN2S — CID 2385774

IUPAC(1R,5S)-N-(2-chlorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=S)Nc2ccccc2Cl)C1
InChIInChI=1S/C17H23ClN2S/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-/m0/s1
InChIKeyYJVVPQABIMYVGA-SJCJKPOMSA-N
MW322.90 g/mol
LogP4.94
Rot. Bonds1

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

(1R,5S)-N-(2-chlorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide (PubChem CID 2385774) has the molecular formula C17H23ClN2S and a molecular weight of 322.90 g/mol. Its IUPAC name is (1R,5S)-N-(2-chlorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide.

Molecular Properties

Compound Name(1R,5S)-N-(2-chlorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
PubChem CID2385774
Molecular FormulaC17H23ClN2S
Molecular Weight322.90 g/mol
Exact Mass322.13
IUPAC Name(1R,5S)-N-(2-chlorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=S)Nc2ccccc2Cl)C1
InChIInChI=1S/C17H23ClN2S/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-/m0/s1
InChIKeyYJVVPQABIMYVGA-SJCJKPOMSA-N
XLogP4.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.90
LogP ≤ 54.94
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

(1S,5R)-N-(2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 7962412
(1S,5S)-N-(2,6-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 7733576
N-(3,5-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 23828132
N-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 5238733
N-[2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]acetamide
CID 796337
(1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide
CID 99129498
1,3,3-trimethyl-N-propan-2-yl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 43834013
N-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioyl]thiophene-2-carboxamide
CID 98289115
2-oxo-N-(2-propan-2-ylphenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
CID 108500567
(1R,5S)-N-cyclohexyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 40609118
(4-chlorophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98157724
2-chloro-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 60949764

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-(2-chlorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The IUPAC name of (1R,5S)-N-(2-chlorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide (CID 2385774) is (1R,5S)-N-(2-chlorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide.
What is the SMILES notation for (1R,5S)-N-(2-chlorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The canonical SMILES for (1R,5S)-N-(2-chlorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide is CC1(C)C[C@H]2C[C@](C)(CN2C(=S)Nc2ccccc2Cl)C1.
What is the InChIKey of (1R,5S)-N-(2-chlorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The InChIKey is YJVVPQABIMYVGA-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H23ClN2S/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-/m0/s1.
What are the key properties of (1R,5S)-N-(2-chlorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
(1R,5S)-N-(2-chlorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide has a molecular weight of 322.90 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-(2-chlorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide is sourced from PubChem (CID 2385774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).