[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzyl-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)methanethione

C30H38N2S — CID 166908949

IUPAC[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzyl-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)methanethione
SMILESCC1(C)CN(C(=S)C23CC4CC(c5ccccc5)(CC2C4Cc2ccccc2)C3)CC[C@@H]1N
InChIInChI=1S/C30H38N2S/c1-28(2)20-32(14-13-26(28)31)27(33)30-17-22-16-29(19-30,23-11-7-4-8-12-23)18-25(30)24(22)15-21-9-5-3-6-10-21/h3-12,22,24-26H,13-20,31H2,1-2H3/t22?,24?,25?,26-,29?,30?/m0/s1
InChIKeyMTMFVNPGRQPGBM-DDKQDCOQSA-N
MW458.72 g/mol
LogP5.99
Rot. Bonds4

About [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzyl-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)methanethione

[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzyl-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)methanethione (PubChem CID 166908949) has the molecular formula C30H38N2S and a molecular weight of 458.72 g/mol. Its IUPAC name is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzyl-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)methanethione.

Molecular Properties

Compound Name[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzyl-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)methanethione
PubChem CID166908949
Molecular FormulaC30H38N2S
Molecular Weight458.72 g/mol
Exact Mass458.28
IUPAC Name[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzyl-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)methanethione
SMILESCC1(C)CN(C(=S)C23CC4CC(c5ccccc5)(CC2C4Cc2ccccc2)C3)CC[C@@H]1N
InChIInChI=1S/C30H38N2S/c1-28(2)20-32(14-13-26(28)31)27(33)30-17-22-16-29(19-30,23-11-7-4-8-12-23)18-25(30)24(22)15-21-9-5-3-6-10-21/h3-12,22,24-26H,13-20,31H2,1-2H3/t22?,24?,25?,26-,29?,30?/m0/s1
InChIKeyMTMFVNPGRQPGBM-DDKQDCOQSA-N
XLogP5.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.72
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(cyclopropylmethyl)-3-phenyl-1-adamantyl]methanethione
CID 162525288
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-tricyclo[3.3.0.03,7]octanyl]methanethione
CID 162525813
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[(6Z)-6-(cyclopropylmethylidene)-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl]methanethione
CID 166908406
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-adamantyl]methanone
CID 162525540
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-6-propyl-1-adamantyl)methanethione
CID 171762435
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(1'-benzylsulfanyl-3-phenylspiro[adamantane-6,2'-azetidine]-1-yl)methanethione
CID 175628226
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methoxyethyl)-3-phenyl-1-adamantyl]methanone
CID 162525908
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-1-adamantyl)methanone
CID 162526040
1-phenyl-6-(2-phenylethyl)tricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 166985126
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzylsulfanyl-3-phenyl-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)methanethione
CID 166909067
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[7-(chloromethyl)-3-methyl-5-phenyl-2-bicyclo[3.3.1]nonanyl]methanethione
CID 166985081
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(2-benzyl-7-phenyl-2-azatricyclo[3.3.1.13,7]decan-5-yl)methanone
CID 162525834

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzyl-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)methanethione?
The IUPAC name of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzyl-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)methanethione (CID 166908949) is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzyl-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)methanethione.
What is the SMILES notation for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzyl-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)methanethione?
The canonical SMILES for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzyl-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)methanethione is CC1(C)CN(C(=S)C23CC4CC(c5ccccc5)(CC2C4Cc2ccccc2)C3)CC[C@@H]1N.
What is the InChIKey of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzyl-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)methanethione?
The InChIKey is MTMFVNPGRQPGBM-DDKQDCOQSA-N. The full InChI is InChI=1S/C30H38N2S/c1-28(2)20-32(14-13-26(28)31)27(33)30-17-22-16-29(19-30,23-11-7-4-8-12-23)18-25(30)24(22)15-21-9-5-3-6-10-21/h3-12,22,24-26H,13-20,31H2,1-2H3/t22?,24?,25?,26-,29?,30?/m0/s1.
What are the key properties of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzyl-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)methanethione?
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzyl-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)methanethione has a molecular weight of 458.72 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzyl-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)methanethione is sourced from PubChem (CID 166908949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).