benzyl 4-[4-[(dimethylamino)methyl]benzoyl]piperidine-1-carbodithioate;hydrochloride

C23H29ClN2OS2 — CID 18326841

IUPACbenzyl 4-[4-[(dimethylamino)methyl]benzoyl]piperidine-1-carbodithioate;hydrochloride
SMILESCN(C)Cc1ccc(C(=O)C2CCN(C(=S)SCc3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C23H28N2OS2.ClH/c1-24(2)16-18-8-10-20(11-9-18)22(26)21-12-14-25(15-13-21)23(27)28-17-19-6-4-3-5-7-19;/h3-11,21H,12-17H2,1-2H3;1H
InChIKeyXWYQNVZYLQUUGP-UHFFFAOYSA-N
MW449.09 g/mol
LogP5.28
Rot. Bonds6

About benzyl 4-[4-[(dimethylamino)methyl]benzoyl]piperidine-1-carbodithioate;hydrochloride

benzyl 4-[4-[(dimethylamino)methyl]benzoyl]piperidine-1-carbodithioate;hydrochloride (PubChem CID 18326841) has the molecular formula C23H29ClN2OS2 and a molecular weight of 449.09 g/mol. Its IUPAC name is benzyl 4-[4-[(dimethylamino)methyl]benzoyl]piperidine-1-carbodithioate;hydrochloride.

Molecular Properties

Compound Namebenzyl 4-[4-[(dimethylamino)methyl]benzoyl]piperidine-1-carbodithioate;hydrochloride
PubChem CID18326841
Molecular FormulaC23H29ClN2OS2
Molecular Weight449.09 g/mol
Exact Mass448.14
IUPAC Namebenzyl 4-[4-[(dimethylamino)methyl]benzoyl]piperidine-1-carbodithioate;hydrochloride
SMILESCN(C)Cc1ccc(C(=O)C2CCN(C(=S)SCc3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C23H28N2OS2.ClH/c1-24(2)16-18-8-10-20(11-9-18)22(26)21-12-14-25(15-13-21)23(27)28-17-19-6-4-3-5-7-19;/h3-11,21H,12-17H2,1-2H3;1H
InChIKeyXWYQNVZYLQUUGP-UHFFFAOYSA-N
XLogP5.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.09
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoylpiperidin-1-yl)-2-(dibenzylamino)ethanone
CID 78840764
[2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate
CID 87047534
benzyl N-[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]-N-methylcarbamodithioate;hydrochloride
CID 18319967
[1-[3-(methylsulfinylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone
CID 18145982
[2-[benzyl(methyl)amino]-2-oxoethyl] morpholine-4-carbodithioate
CID 87047530
carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278
(2-benzylpyrrolidin-1-yl)-[4-[(dimethylamino)methyl]phenyl]methanone
CID 75402551
4-(4-aminopiperidine-1-carbonyl)-N-benzyl-N-methylpiperidine-1-carboxamide;hydrochloride
CID 119376921
1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030695
N-benzyl-1-(4-chlorobenzoyl)-N-methylpiperidine-4-carboxamide
CID 17119215
4-[(dimethylamino)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;oxalic acid
CID 19690033
3-amino-1-(4-benzoylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119699766

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[(dimethylamino)methyl]benzoyl]piperidine-1-carbodithioate;hydrochloride?
The IUPAC name of benzyl 4-[4-[(dimethylamino)methyl]benzoyl]piperidine-1-carbodithioate;hydrochloride (CID 18326841) is benzyl 4-[4-[(dimethylamino)methyl]benzoyl]piperidine-1-carbodithioate;hydrochloride.
What is the SMILES notation for benzyl 4-[4-[(dimethylamino)methyl]benzoyl]piperidine-1-carbodithioate;hydrochloride?
The canonical SMILES for benzyl 4-[4-[(dimethylamino)methyl]benzoyl]piperidine-1-carbodithioate;hydrochloride is CN(C)Cc1ccc(C(=O)C2CCN(C(=S)SCc3ccccc3)CC2)cc1.Cl.
What is the InChIKey of benzyl 4-[4-[(dimethylamino)methyl]benzoyl]piperidine-1-carbodithioate;hydrochloride?
The InChIKey is XWYQNVZYLQUUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2OS2.ClH/c1-24(2)16-18-8-10-20(11-9-18)22(26)21-12-14-25(15-13-21)23(27)28-17-19-6-4-3-5-7-19;/h3-11,21H,12-17H2,1-2H3;1H.
What are the key properties of benzyl 4-[4-[(dimethylamino)methyl]benzoyl]piperidine-1-carbodithioate;hydrochloride?
benzyl 4-[4-[(dimethylamino)methyl]benzoyl]piperidine-1-carbodithioate;hydrochloride has a molecular weight of 449.09 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[(dimethylamino)methyl]benzoyl]piperidine-1-carbodithioate;hydrochloride is sourced from PubChem (CID 18326841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).