(3S,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methyl-5-phenyladamantane-1-carbothioamide

C25H34N2S — CID 166908847

IUPAC(3S,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methyl-5-phenyladamantane-1-carbothioamide
SMILESC[C@@]12CC3CC(C(=S)N[C@H]4CN5CCC4CC5)(C1)C[C@](c1ccccc1)(C3)C2
InChIInChI=1S/C25H34N2S/c1-23-11-18-12-24(15-23,20-5-3-2-4-6-20)17-25(13-18,16-23)22(28)26-21-14-27-9-7-19(21)8-10-27/h2-6,18-19,21H,7-17H2,1H3,(H,26,28)/t18?,21-,23-,24-,25?/m0/s1
InChIKeyNBXHJKZISOMWMY-WBNZZRBASA-N
MW394.63 g/mol
LogP4.93
Rot. Bonds3

About (3S,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methyl-5-phenyladamantane-1-carbothioamide

(3S,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methyl-5-phenyladamantane-1-carbothioamide (PubChem CID 166908847) has the molecular formula C25H34N2S and a molecular weight of 394.63 g/mol. Its IUPAC name is (3S,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methyl-5-phenyladamantane-1-carbothioamide.

Molecular Properties

Compound Name(3S,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methyl-5-phenyladamantane-1-carbothioamide
PubChem CID166908847
Molecular FormulaC25H34N2S
Molecular Weight394.63 g/mol
Exact Mass394.24
IUPAC Name(3S,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methyl-5-phenyladamantane-1-carbothioamide
SMILESC[C@@]12CC3CC(C(=S)N[C@H]4CN5CCC4CC5)(C1)C[C@](c1ccccc1)(C3)C2
InChIInChI=1S/C25H34N2S/c1-23-11-18-12-24(15-23,20-5-3-2-4-6-20)17-25(13-18,16-23)22(28)26-21-14-27-9-7-19(21)8-10-27/h2-6,18-19,21H,7-17H2,1H3,(H,26,28)/t18?,21-,23-,24-,25?/m0/s1
InChIKeyNBXHJKZISOMWMY-WBNZZRBASA-N
XLogP4.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.63
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methyl-5-phenyladamantane-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
CID 158432372
(3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-phenyladamantane-1-carboxamide
CID 137436092
(5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3R)-3-ethyl-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-methyl-7-phenyladamantane-1-carboxamide
CID 167295259
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid
CID 137435972
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxamide
CID 137435862
(3R,5R)-N-(3,3-dimethylpiperidin-4-yl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 137436163
N-(4-aminocyclohexyl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 152871733
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 4803582
(3S,5S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 142520085
2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
CID 158432369
N-[(3-hydroxyazetidin-3-yl)methyl]-3-methyl-5-phenyladamantane-1-carboxamide
CID 130269312
(3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide
CID 137436279

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methyl-5-phenyladamantane-1-carbothioamide?
The IUPAC name of (3S,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methyl-5-phenyladamantane-1-carbothioamide (CID 166908847) is (3S,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methyl-5-phenyladamantane-1-carbothioamide.
What is the SMILES notation for (3S,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methyl-5-phenyladamantane-1-carbothioamide?
The canonical SMILES for (3S,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methyl-5-phenyladamantane-1-carbothioamide is C[C@@]12CC3CC(C(=S)N[C@H]4CN5CCC4CC5)(C1)C[C@](c1ccccc1)(C3)C2.
What is the InChIKey of (3S,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methyl-5-phenyladamantane-1-carbothioamide?
The InChIKey is NBXHJKZISOMWMY-WBNZZRBASA-N. The full InChI is InChI=1S/C25H34N2S/c1-23-11-18-12-24(15-23,20-5-3-2-4-6-20)17-25(13-18,16-23)22(28)26-21-14-27-9-7-19(21)8-10-27/h2-6,18-19,21H,7-17H2,1H3,(H,26,28)/t18?,21-,23-,24-,25?/m0/s1.
What are the key properties of (3S,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methyl-5-phenyladamantane-1-carbothioamide?
(3S,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methyl-5-phenyladamantane-1-carbothioamide has a molecular weight of 394.63 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methyl-5-phenyladamantane-1-carbothioamide is sourced from PubChem (CID 166908847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).