N-[(1S,5R)-9-[(2-ethylphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide

C22H33N3OS — CID 11901106

IUPACN-[(1S,5R)-9-[(2-ethylphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide
SMILESCCc1ccccc1NC(=S)N1[C@@H]2CCC[C@H]1CC(NC(=O)C(C)(C)C)C2
InChIInChI=1S/C22H33N3OS/c1-5-15-9-6-7-12-19(15)24-21(27)25-17-10-8-11-18(25)14-16(13-17)23-20(26)22(2,3)4/h6-7,9,12,16-18H,5,8,10-11,13-14H2,1-4H3,(H,23,26)(H,24,27)/t16?,17-,18+
InChIKeyICNGHSWSEXFDOE-AYHJJNSGSA-N
MW387.59 g/mol
LogP4.49
Rot. Bonds3

About N-[(1S,5R)-9-[(2-ethylphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide

N-[(1S,5R)-9-[(2-ethylphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide (PubChem CID 11901106) has the molecular formula C22H33N3OS and a molecular weight of 387.59 g/mol. Its IUPAC name is N-[(1S,5R)-9-[(2-ethylphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1S,5R)-9-[(2-ethylphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide
PubChem CID11901106
Molecular FormulaC22H33N3OS
Molecular Weight387.59 g/mol
Exact Mass387.23
IUPAC NameN-[(1S,5R)-9-[(2-ethylphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide
SMILESCCc1ccccc1NC(=S)N1[C@@H]2CCC[C@H]1CC(NC(=O)C(C)(C)C)C2
InChIInChI=1S/C22H33N3OS/c1-5-15-9-6-7-12-19(15)24-21(27)25-17-10-8-11-18(25)14-16(13-17)23-20(26)22(2,3)4/h6-7,9,12,16-18H,5,8,10-11,13-14H2,1-4H3,(H,23,26)(H,24,27)/t16?,17-,18+
InChIKeyICNGHSWSEXFDOE-AYHJJNSGSA-N
XLogP4.49
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,5R)-9-[(4-fluorophenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide
CID 50938169
1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride
CID 175654352
N-(2-ethylphenyl)cyclopentanecarboxamide
CID 897142
(1R,5R)-3-(2,2-dimethylpropanoylamino)-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110472
2-N-cyclopentyl-1-N-(2-ethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109132081
1-N,4-N-bis(2-ethylphenyl)cyclohexane-1,4-dicarboxamide
CID 40704434
3-methyl-N-[(1R,5R)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 98110563
3-methyl-N-[(1R,5S)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 7389862
1-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 50937819
2-ethyl-N-(2-ethylphenyl)piperidine-1-carbothioamide
CID 19654708
N,N'-bis(2-ethylphenyl)-2,2-dimethylpropanediamide
CID 108968190
N-[(1S,5S)-9-[(4-methoxyphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
CID 50937875

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-9-[(2-ethylphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(1S,5R)-9-[(2-ethylphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide (CID 11901106) is N-[(1S,5R)-9-[(2-ethylphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1S,5R)-9-[(2-ethylphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1S,5R)-9-[(2-ethylphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide is CCc1ccccc1NC(=S)N1[C@@H]2CCC[C@H]1CC(NC(=O)C(C)(C)C)C2.
What is the InChIKey of N-[(1S,5R)-9-[(2-ethylphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide?
The InChIKey is ICNGHSWSEXFDOE-AYHJJNSGSA-N. The full InChI is InChI=1S/C22H33N3OS/c1-5-15-9-6-7-12-19(15)24-21(27)25-17-10-8-11-18(25)14-16(13-17)23-20(26)22(2,3)4/h6-7,9,12,16-18H,5,8,10-11,13-14H2,1-4H3,(H,23,26)(H,24,27)/t16?,17-,18+.
What are the key properties of N-[(1S,5R)-9-[(2-ethylphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide?
N-[(1S,5R)-9-[(2-ethylphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide has a molecular weight of 387.59 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-9-[(2-ethylphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 11901106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).