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

C27H36N2S — CID 166908406

IUPAC[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[(6Z)-6-(cyclopropylmethylidene)-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl]methanethione
SMILESCC1(C)CN(C(=S)C23CC4CC(c5ccccc5)(CC2/C4=C\C2CC2)C3)CC[C@@H]1N
InChIInChI=1S/C27H36N2S/c1-25(2)17-29(11-10-23(25)28)24(30)27-14-19-13-26(16-27,20-6-4-3-5-7-20)15-22(27)21(19)12-18-8-9-18/h3-7,12,18-19,22-23H,8-11,13-17,28H2,1-2H3/b21-12-/t19?,22?,23-,26?,27?/m0/s1
InChIKeyWSZFINLTKQEDJP-SAQBKWHTSA-N
MW420.67 g/mol
LogP5.47
Rot. Bonds3

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

[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[(6Z)-6-(cyclopropylmethylidene)-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl]methanethione (PubChem CID 166908406) has the molecular formula C27H36N2S and a molecular weight of 420.67 g/mol. Its IUPAC name is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[(6Z)-6-(cyclopropylmethylidene)-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl]methanethione.

Molecular Properties

Compound Name[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[(6Z)-6-(cyclopropylmethylidene)-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl]methanethione
PubChem CID166908406
Molecular FormulaC27H36N2S
Molecular Weight420.67 g/mol
Exact Mass420.26
IUPAC Name[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[(6Z)-6-(cyclopropylmethylidene)-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl]methanethione
SMILESCC1(C)CN(C(=S)C23CC4CC(c5ccccc5)(CC2/C4=C\C2CC2)C3)CC[C@@H]1N
InChIInChI=1S/C27H36N2S/c1-25(2)17-29(11-10-23(25)28)24(30)27-14-19-13-26(16-27,20-6-4-3-5-7-20)15-22(27)21(19)12-18-8-9-18/h3-7,12,18-19,22-23H,8-11,13-17,28H2,1-2H3/b21-12-/t19?,22?,23-,26?,27?/m0/s1
InChIKeyWSZFINLTKQEDJP-SAQBKWHTSA-N
XLogP5.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.67
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[(6Z)-6-(cyclopropylmethylidene)-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl]methanethione?
The IUPAC name of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[(6Z)-6-(cyclopropylmethylidene)-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl]methanethione (CID 166908406) is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[(6Z)-6-(cyclopropylmethylidene)-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]-[(6Z)-6-(cyclopropylmethylidene)-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl]methanethione?
The canonical SMILES for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[(6Z)-6-(cyclopropylmethylidene)-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl]methanethione is CC1(C)CN(C(=S)C23CC4CC(c5ccccc5)(CC2/C4=C\C2CC2)C3)CC[C@@H]1N.
What is the InChIKey of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[(6Z)-6-(cyclopropylmethylidene)-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl]methanethione?
The InChIKey is WSZFINLTKQEDJP-SAQBKWHTSA-N. The full InChI is InChI=1S/C27H36N2S/c1-25(2)17-29(11-10-23(25)28)24(30)27-14-19-13-26(16-27,20-6-4-3-5-7-20)15-22(27)21(19)12-18-8-9-18/h3-7,12,18-19,22-23H,8-11,13-17,28H2,1-2H3/b21-12-/t19?,22?,23-,26?,27?/m0/s1.
What are the key properties of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[(6Z)-6-(cyclopropylmethylidene)-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl]methanethione?
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[(6Z)-6-(cyclopropylmethylidene)-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl]methanethione has a molecular weight of 420.67 g/mol, XLogP of 5.47, 3 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]-[(6Z)-6-(cyclopropylmethylidene)-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl]methanethione is sourced from PubChem (CID 166908406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).