(1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide

C18H26N2S — CID 99129498

IUPAC(1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide
SMILESCC1(C)C[C@H]2C[C@@](C)(CCN2C(=S)Nc2ccccc2)C1
InChIInChI=1S/C18H26N2S/c1-17(2)11-15-12-18(3,13-17)9-10-20(15)16(21)19-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,19,21)/t15-,18+/m0/s1
InChIKeyAOLGVNWZKZYUSS-MAUKXSAKSA-N
MW302.49 g/mol
LogP4.67
Rot. Bonds1

About (1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide

(1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide (PubChem CID 99129498) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is (1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide.

Molecular Properties

Compound Name(1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide
PubChem CID99129498
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name(1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide
SMILESCC1(C)C[C@H]2C[C@@](C)(CCN2C(=S)Nc2ccccc2)C1
InChIInChI=1S/C18H26N2S/c1-17(2)11-15-12-18(3,13-17)9-10-20(15)16(21)19-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,19,21)/t15-,18+/m0/s1
InChIKeyAOLGVNWZKZYUSS-MAUKXSAKSA-N
XLogP4.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.67
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

N-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 5238733
N-(3,5-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 23828132
(1R,5S)-N-(2-chlorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 2385774
(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
3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide
CID 115662460
1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide
CID 2215176
(1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 98089225
2-methyl-1-N,4-N-diphenylpiperazine-1,4-dicarbothioamide
CID 4085607
N-[2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]acetamide
CID 796337
(3R)-3,5,5-trimethyl-N,2-diphenylpyrazolidine-1-carbothioamide
CID 778467
N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 115629749

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide?
The IUPAC name of (1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide (CID 99129498) is (1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide.
What is the SMILES notation for (1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide?
The canonical SMILES for (1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide is CC1(C)C[C@H]2C[C@@](C)(CCN2C(=S)Nc2ccccc2)C1.
What is the InChIKey of (1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide?
The InChIKey is AOLGVNWZKZYUSS-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H26N2S/c1-17(2)11-15-12-18(3,13-17)9-10-20(15)16(21)19-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,19,21)/t15-,18+/m0/s1.
What are the key properties of (1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide?
(1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide has a molecular weight of 302.49 g/mol, XLogP of 4.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide is sourced from PubChem (CID 99129498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).