4-amino-3,3-dimethylpiperidine-1-carbothialdehyde;6-(3-chloropropyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane

C29H47ClN2S — CID 162525970

IUPAC4-amino-3,3-dimethylpiperidine-1-carbothialdehyde;6-(3-chloropropyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane
SMILESCC1(C)CN(C=S)CCC1N.CC1CC2(c3ccccc3)CC(CC(C)(C)C2)C1CCCCl
InChIInChI=1S/C21H31Cl.C8H16N2S/c1-16-12-21(18-8-5-4-6-9-18)14-17(13-20(2,3)15-21)19(16)10-7-11-22;1-8(2)5-10(6-11)4-3-7(8)9/h4-6,8-9,16-17,19H,7,10-15H2,1-3H3;6-7H,3-5,9H2,1-2H3
InChIKeyYUJCJHCWUBDYLU-UHFFFAOYSA-N
MW491.23 g/mol
LogP7.43
Rot. Bonds5

About 4-amino-3,3-dimethylpiperidine-1-carbothialdehyde;6-(3-chloropropyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane

4-amino-3,3-dimethylpiperidine-1-carbothialdehyde;6-(3-chloropropyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane (PubChem CID 162525970) has the molecular formula C29H47ClN2S and a molecular weight of 491.23 g/mol. Its IUPAC name is 4-amino-3,3-dimethylpiperidine-1-carbothialdehyde;6-(3-chloropropyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane.

Molecular Properties

Compound Name4-amino-3,3-dimethylpiperidine-1-carbothialdehyde;6-(3-chloropropyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane
PubChem CID162525970
Molecular FormulaC29H47ClN2S
Molecular Weight491.23 g/mol
Exact Mass490.31
IUPAC Name4-amino-3,3-dimethylpiperidine-1-carbothialdehyde;6-(3-chloropropyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane
SMILESCC1(C)CN(C=S)CCC1N.CC1CC2(c3ccccc3)CC(CC(C)(C)C2)C1CCCCl
InChIInChI=1S/C21H31Cl.C8H16N2S/c1-16-12-21(18-8-5-4-6-9-18)14-17(13-20(2,3)15-21)19(16)10-7-11-22;1-8(2)5-10(6-11)4-3-7(8)9/h4-6,8-9,16-17,19H,7,10-15H2,1-3H3;6-7H,3-5,9H2,1-2H3
InChIKeyYUJCJHCWUBDYLU-UHFFFAOYSA-N
XLogP7.43
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.23
LogP ≤ 57.43
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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Related Compounds

6-(chloromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide
CID 162526001
6-(2-fluoroethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide
CID 162525701
3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde;1,3,3-trimethylpiperidin-4-amine
CID 162525292
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[7-(chloromethyl)-3-methyl-5-phenyl-2-bicyclo[3.3.1]nonanyl]methanethione
CID 166985081
6-(difluoromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide
CID 162525967
[(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-benzyl-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)methanethione
CID 166908949
[(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-(cyclopropylmethyl)-3-phenyl-1-adamantyl]methanethione
CID 162525288
cyclohexanamine;6-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde
CID 162525919
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-1-adamantyl)methanone
CID 162526040
N-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide
CID 171762346

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,3-dimethylpiperidine-1-carbothialdehyde;6-(3-chloropropyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane?
The IUPAC name of 4-amino-3,3-dimethylpiperidine-1-carbothialdehyde;6-(3-chloropropyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane (CID 162525970) is 4-amino-3,3-dimethylpiperidine-1-carbothialdehyde;6-(3-chloropropyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane.
What is the SMILES notation for 4-amino-3,3-dimethylpiperidine-1-carbothialdehyde;6-(3-chloropropyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane?
The canonical SMILES for 4-amino-3,3-dimethylpiperidine-1-carbothialdehyde;6-(3-chloropropyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane is CC1(C)CN(C=S)CCC1N.CC1CC2(c3ccccc3)CC(CC(C)(C)C2)C1CCCCl.
What is the InChIKey of 4-amino-3,3-dimethylpiperidine-1-carbothialdehyde;6-(3-chloropropyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane?
The InChIKey is YUJCJHCWUBDYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31Cl.C8H16N2S/c1-16-12-21(18-8-5-4-6-9-18)14-17(13-20(2,3)15-21)19(16)10-7-11-22;1-8(2)5-10(6-11)4-3-7(8)9/h4-6,8-9,16-17,19H,7,10-15H2,1-3H3;6-7H,3-5,9H2,1-2H3.
What are the key properties of 4-amino-3,3-dimethylpiperidine-1-carbothialdehyde;6-(3-chloropropyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane?
4-amino-3,3-dimethylpiperidine-1-carbothialdehyde;6-(3-chloropropyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane has a molecular weight of 491.23 g/mol, XLogP of 7.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,3-dimethylpiperidine-1-carbothialdehyde;6-(3-chloropropyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane is sourced from PubChem (CID 162525970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).