1-benzylpiperidine-4-carbothioic S-acid

C13H17NOS — CID 154705821

IUPAC1-benzylpiperidine-4-carbothioic S-acid
SMILESO=C(S)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C13H17NOS/c15-13(16)12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
InChIKeyCFQMIEIMRWARCJ-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.36
Rot. Bonds3

About 1-benzylpiperidine-4-carbothioic S-acid

1-benzylpiperidine-4-carbothioic S-acid (PubChem CID 154705821) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 1-benzylpiperidine-4-carbothioic S-acid.

Molecular Properties

Compound Name1-benzylpiperidine-4-carbothioic S-acid
PubChem CID154705821
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name1-benzylpiperidine-4-carbothioic S-acid
SMILESO=C(S)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C13H17NOS/c15-13(16)12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
InChIKeyCFQMIEIMRWARCJ-UHFFFAOYSA-N
XLogP2.36
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-benzylpiperidine-4-carbonyl chloride
CID 18919767
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
1-(1-benzylpiperidin-4-yl)butane-1,3-dione
CID 82665728
1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone
CID 164769335
phenyl 1-benzylpiperidine-4-carboxylate;hydrochloride
CID 18919929
(1-benzylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 67294243
propan-2-yl 1-benzylpiperidine-4-carboxylate
CID 83983156
1-(1-benzylpiperidin-4-yl)-2-iminoethanone
CID 91320991
1-benzyl-N-cyclopentylpiperidine-4-carboxamide
CID 2186968
1-benzyl-5-hydroxyazepane-4-carboxylic acid
CID 83488362
1-[(4-phenylphenyl)methyl]piperidine-4-carboxylate
CID 164771735
[(1-benzylpiperidin-4-yl)amino]carbamic acid
CID 68925695

Frequently Asked Questions

What is the IUPAC name of 1-benzylpiperidine-4-carbothioic S-acid?
The IUPAC name of 1-benzylpiperidine-4-carbothioic S-acid (CID 154705821) is 1-benzylpiperidine-4-carbothioic S-acid.
What is the SMILES notation for 1-benzylpiperidine-4-carbothioic S-acid?
The canonical SMILES for 1-benzylpiperidine-4-carbothioic S-acid is O=C(S)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzylpiperidine-4-carbothioic S-acid?
The InChIKey is CFQMIEIMRWARCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c15-13(16)12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16).
What are the key properties of 1-benzylpiperidine-4-carbothioic S-acid?
1-benzylpiperidine-4-carbothioic S-acid has a molecular weight of 235.35 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpiperidine-4-carbothioic S-acid is sourced from PubChem (CID 154705821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).