[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[7-(chloromethyl)-3-methyl-5-phenyl-2-bicyclo[3.3.1]nonanyl]methanethione

C25H37ClN2S — CID 166985081

IUPAC[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[7-(chloromethyl)-3-methyl-5-phenyl-2-bicyclo[3.3.1]nonanyl]methanethione
SMILESCC1CC2(c3ccccc3)CC(CCl)CC(C2)C1C(=S)N1CC[C@H](N)C(C)(C)C1
InChIInChI=1S/C25H37ClN2S/c1-17-12-25(20-7-5-4-6-8-20)13-18(15-26)11-19(14-25)22(17)23(29)28-10-9-21(27)24(2,3)16-28/h4-8,17-19,21-22H,9-16,27H2,1-3H3/t17?,18?,19?,21-,22?,25?/m0/s1
InChIKeyUNHDQPUFHLJXNZ-JTYDIGIMSA-N
MW433.11 g/mol
LogP5.62
Rot. Bonds3

About [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[7-(chloromethyl)-3-methyl-5-phenyl-2-bicyclo[3.3.1]nonanyl]methanethione

[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[7-(chloromethyl)-3-methyl-5-phenyl-2-bicyclo[3.3.1]nonanyl]methanethione (PubChem CID 166985081) has the molecular formula C25H37ClN2S and a molecular weight of 433.11 g/mol. Its IUPAC name is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[7-(chloromethyl)-3-methyl-5-phenyl-2-bicyclo[3.3.1]nonanyl]methanethione.

Molecular Properties

Compound Name[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[7-(chloromethyl)-3-methyl-5-phenyl-2-bicyclo[3.3.1]nonanyl]methanethione
PubChem CID166985081
Molecular FormulaC25H37ClN2S
Molecular Weight433.11 g/mol
Exact Mass432.24
IUPAC Name[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[7-(chloromethyl)-3-methyl-5-phenyl-2-bicyclo[3.3.1]nonanyl]methanethione
SMILESCC1CC2(c3ccccc3)CC(CCl)CC(C2)C1C(=S)N1CC[C@H](N)C(C)(C)C1
InChIInChI=1S/C25H37ClN2S/c1-17-12-25(20-7-5-4-6-8-20)13-18(15-26)11-19(14-25)22(17)23(29)28-10-9-21(27)24(2,3)16-28/h4-8,17-19,21-22H,9-16,27H2,1-3H3/t17?,18?,19?,21-,22?,25?/m0/s1
InChIKeyUNHDQPUFHLJXNZ-JTYDIGIMSA-N
XLogP5.62
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.11
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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]-[7-(chloromethyl)-3-methyl-5-phenyl-2-bicyclo[3.3.1]nonanyl]methanethione?
The IUPAC name of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[7-(chloromethyl)-3-methyl-5-phenyl-2-bicyclo[3.3.1]nonanyl]methanethione (CID 166985081) is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[7-(chloromethyl)-3-methyl-5-phenyl-2-bicyclo[3.3.1]nonanyl]methanethione.
What is the SMILES notation for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[7-(chloromethyl)-3-methyl-5-phenyl-2-bicyclo[3.3.1]nonanyl]methanethione?
The canonical SMILES for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[7-(chloromethyl)-3-methyl-5-phenyl-2-bicyclo[3.3.1]nonanyl]methanethione is CC1CC2(c3ccccc3)CC(CCl)CC(C2)C1C(=S)N1CC[C@H](N)C(C)(C)C1.
What is the InChIKey of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[7-(chloromethyl)-3-methyl-5-phenyl-2-bicyclo[3.3.1]nonanyl]methanethione?
The InChIKey is UNHDQPUFHLJXNZ-JTYDIGIMSA-N. The full InChI is InChI=1S/C25H37ClN2S/c1-17-12-25(20-7-5-4-6-8-20)13-18(15-26)11-19(14-25)22(17)23(29)28-10-9-21(27)24(2,3)16-28/h4-8,17-19,21-22H,9-16,27H2,1-3H3/t17?,18?,19?,21-,22?,25?/m0/s1.
What are the key properties of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[7-(chloromethyl)-3-methyl-5-phenyl-2-bicyclo[3.3.1]nonanyl]methanethione?
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[7-(chloromethyl)-3-methyl-5-phenyl-2-bicyclo[3.3.1]nonanyl]methanethione has a molecular weight of 433.11 g/mol, XLogP of 5.62, 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]-[7-(chloromethyl)-3-methyl-5-phenyl-2-bicyclo[3.3.1]nonanyl]methanethione is sourced from PubChem (CID 166985081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).