1-(4-hydroxyphenyl)-2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]ethanone

C21H22N2O2S — CID 25066234

IUPAC1-(4-hydroxyphenyl)-2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]ethanone
SMILESO=C(CN1CCC(Cc2ccc(N=C=S)cc2)CC1)c1ccc(O)cc1
InChIInChI=1S/C21H22N2O2S/c24-20-7-3-18(4-8-20)21(25)14-23-11-9-17(10-12-23)13-16-1-5-19(6-2-16)22-15-26/h1-8,17,24H,9-14H2
InChIKeyQRRWZRWYDBHGIU-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.26
Rot. Bonds6

About 1-(4-hydroxyphenyl)-2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]ethanone

1-(4-hydroxyphenyl)-2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]ethanone (PubChem CID 25066234) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]ethanone
PubChem CID25066234
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name1-(4-hydroxyphenyl)-2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]ethanone
SMILESO=C(CN1CCC(Cc2ccc(N=C=S)cc2)CC1)c1ccc(O)cc1
InChIInChI=1S/C21H22N2O2S/c24-20-7-3-18(4-8-20)21(25)14-23-11-9-17(10-12-23)13-16-1-5-19(6-2-16)22-15-26/h1-8,17,24H,9-14H2
InChIKeyQRRWZRWYDBHGIU-UHFFFAOYSA-N
XLogP4.26
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-(4-hydroxyphenyl)-2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]ethanone (CID 25066234) is 1-(4-hydroxyphenyl)-2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(4-hydroxyphenyl)-2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-(4-hydroxyphenyl)-2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]ethanone is O=C(CN1CCC(Cc2ccc(N=C=S)cc2)CC1)c1ccc(O)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)-2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]ethanone?
The InChIKey is QRRWZRWYDBHGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c24-20-7-3-18(4-8-20)21(25)14-23-11-9-17(10-12-23)13-16-1-5-19(6-2-16)22-15-26/h1-8,17,24H,9-14H2.
What are the key properties of 1-(4-hydroxyphenyl)-2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]ethanone?
1-(4-hydroxyphenyl)-2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]ethanone has a molecular weight of 366.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 25066234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).