(5S)-6-benzyl-6-chloro-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide

C23H24ClNS — CID 166985086

IUPAC(5S)-6-benzyl-6-chloro-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
SMILESNC(=S)C12C[C@@H]3CC(c4ccccc4)(CC1C3(Cl)Cc1ccccc1)C2
InChIInChI=1S/C23H24ClNS/c24-23(11-16-7-3-1-4-8-16)18-12-21(17-9-5-2-6-10-17)14-19(23)22(13-18,15-21)20(25)26/h1-10,18-19H,11-15H2,(H2,25,26)/t18-,19?,21?,22?,23?/m0/s1
InChIKeyGPHVNHCRJLYDIM-BNYIKMMFSA-N
MW381.97 g/mol
LogP5.25
Rot. Bonds4

About (5S)-6-benzyl-6-chloro-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide

(5S)-6-benzyl-6-chloro-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide (PubChem CID 166985086) has the molecular formula C23H24ClNS and a molecular weight of 381.97 g/mol. Its IUPAC name is (5S)-6-benzyl-6-chloro-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide.

Molecular Properties

Compound Name(5S)-6-benzyl-6-chloro-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
PubChem CID166985086
Molecular FormulaC23H24ClNS
Molecular Weight381.97 g/mol
Exact Mass381.13
IUPAC Name(5S)-6-benzyl-6-chloro-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
SMILESNC(=S)C12C[C@@H]3CC(c4ccccc4)(CC1C3(Cl)Cc1ccccc1)C2
InChIInChI=1S/C23H24ClNS/c24-23(11-16-7-3-1-4-8-16)18-12-21(17-9-5-2-6-10-17)14-19(23)22(13-18,15-21)20(25)26/h1-10,18-19H,11-15H2,(H2,25,26)/t18-,19?,21?,22?,23?/m0/s1
InChIKeyGPHVNHCRJLYDIM-BNYIKMMFSA-N
XLogP5.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.97
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5S)-6-benzyl-6-chloro-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide with MolForge

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Related Compounds

1-phenyl-6-(2-phenylethyl)tricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 166985126
6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 166909038
7-ethyl-3-(ethylamino)-5-phenylbicyclo[3.2.1]octane-1-carbothioamide
CID 166909029
3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide
CID 166908419
7-[(difluoromethylamino)methyl]-3-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide
CID 166985134
N-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 166985131
6-ethoxy-3-phenyladamantane-1-carbothioamide
CID 162526146
6-(methylsulfanylmethyl)-3-phenyladamantane-1-carbothioamide
CID 162525229
3-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide
CID 162754583
3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide
CID 162525470
(7R)-N-[[4-(aminomethyl)cyclohexyl]methylidene]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 166985132
3-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide;molecular hydrogen
CID 162754582

Frequently Asked Questions

What is the IUPAC name of (5S)-6-benzyl-6-chloro-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
The IUPAC name of (5S)-6-benzyl-6-chloro-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide (CID 166985086) is (5S)-6-benzyl-6-chloro-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide.
What is the SMILES notation for (5S)-6-benzyl-6-chloro-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
The canonical SMILES for (5S)-6-benzyl-6-chloro-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide is NC(=S)C12C[C@@H]3CC(c4ccccc4)(CC1C3(Cl)Cc1ccccc1)C2.
What is the InChIKey of (5S)-6-benzyl-6-chloro-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
The InChIKey is GPHVNHCRJLYDIM-BNYIKMMFSA-N. The full InChI is InChI=1S/C23H24ClNS/c24-23(11-16-7-3-1-4-8-16)18-12-21(17-9-5-2-6-10-17)14-19(23)22(13-18,15-21)20(25)26/h1-10,18-19H,11-15H2,(H2,25,26)/t18-,19?,21?,22?,23?/m0/s1.
What are the key properties of (5S)-6-benzyl-6-chloro-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
(5S)-6-benzyl-6-chloro-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide has a molecular weight of 381.97 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-benzyl-6-chloro-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide is sourced from PubChem (CID 166985086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).