4-phenylpiperidine-1-carbothioic S-acid

C12H15NOS — CID 174725157

IUPAC4-phenylpiperidine-1-carbothioic S-acid
SMILESO=C(S)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C12H15NOS/c14-12(15)13-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)
InChIKeySQVVRFGGHFNBPN-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.92
Rot. Bonds1

About 4-phenylpiperidine-1-carbothioic S-acid

4-phenylpiperidine-1-carbothioic S-acid (PubChem CID 174725157) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 4-phenylpiperidine-1-carbothioic S-acid.

Molecular Properties

Compound Name4-phenylpiperidine-1-carbothioic S-acid
PubChem CID174725157
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name4-phenylpiperidine-1-carbothioic S-acid
SMILESO=C(S)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C12H15NOS/c14-12(15)13-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)
InChIKeySQVVRFGGHFNBPN-UHFFFAOYSA-N
XLogP2.92
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

morpholin-4-yl-(4-phenylpiperidin-1-yl)methanone
CID 67308530
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid
CID 104569524
2-amino-2-phenyl-1-(4-phenylpiperidin-1-yl)ethanone
CID 119278410
2,2-diethyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 13249816
1-adamantyl-(4-phenylpiperidin-1-yl)methanone
CID 2921328
(1-methylpiperidin-4-yl)-(4-phenylpiperidin-1-yl)methanone
CID 91806523
2,2-diphenyl-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 2910235
2,2-dimethyl-1-(4-phenylpiperidin-1-yl)but-3-en-1-one
CID 139215922
2-bromo-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 107905122
(1-aminocyclopentyl)-(4-phenylpiperidin-1-yl)methanone;hydrochloride
CID 119278406
N-methoxy-N-methyl-4-phenylpiperidine-1-carboxamide
CID 139678223

Frequently Asked Questions

What is the IUPAC name of 4-phenylpiperidine-1-carbothioic S-acid?
The IUPAC name of 4-phenylpiperidine-1-carbothioic S-acid (CID 174725157) is 4-phenylpiperidine-1-carbothioic S-acid.
What is the SMILES notation for 4-phenylpiperidine-1-carbothioic S-acid?
The canonical SMILES for 4-phenylpiperidine-1-carbothioic S-acid is O=C(S)N1CCC(c2ccccc2)CC1.
What is the InChIKey of 4-phenylpiperidine-1-carbothioic S-acid?
The InChIKey is SQVVRFGGHFNBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c14-12(15)13-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15).
What are the key properties of 4-phenylpiperidine-1-carbothioic S-acid?
4-phenylpiperidine-1-carbothioic S-acid has a molecular weight of 221.33 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylpiperidine-1-carbothioic S-acid is sourced from PubChem (CID 174725157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).