O-[4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]phenyl] N-phenylcarbamothioate

C25H26N2O2S — CID 142996803

IUPACO-[4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]phenyl] N-phenylcarbamothioate
SMILESOC1(c2ccccc2)CCN(Cc2ccc(OC(=S)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C25H26N2O2S/c28-25(21-7-3-1-4-8-21)15-17-27(18-16-25)19-20-11-13-23(14-12-20)29-24(30)26-22-9-5-2-6-10-22/h1-14,28H,15-19H2,(H,26,30)
InChIKeyIHKKNFKEQWQKFI-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.95
Rot. Bonds5

About O-[4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]phenyl] N-phenylcarbamothioate

O-[4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]phenyl] N-phenylcarbamothioate (PubChem CID 142996803) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is O-[4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]phenyl] N-phenylcarbamothioate.

Molecular Properties

Compound NameO-[4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]phenyl] N-phenylcarbamothioate
PubChem CID142996803
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC NameO-[4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]phenyl] N-phenylcarbamothioate
SMILESOC1(c2ccccc2)CCN(Cc2ccc(OC(=S)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C25H26N2O2S/c28-25(21-7-3-1-4-8-21)15-17-27(18-16-25)19-20-11-13-23(14-12-20)29-24(30)26-22-9-5-2-6-10-22/h1-14,28H,15-19H2,(H,26,30)
InChIKeyIHKKNFKEQWQKFI-UHFFFAOYSA-N
XLogP4.95
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-[4-(2-hydroxyethyl)phenyl]piperidin-4-ol
CID 14903438
1-benzyl-4-(4-fluorophenyl)piperidin-4-ol;hydrochloride
CID 71627119
4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]piperidin-4-ol;hydrochloride
CID 42624389
1-benzyl-4-(3,5-difluorophenyl)piperidin-4-ol
CID 139966182
1-benzyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-4-ol;methane
CID 159080609
[4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]phenyl] acetate
CID 71858448
1-(4-benzylpiperazin-1-yl)-3-phenylthiourea
CID 154358323
2-(4-hydroxy-4-phenylpiperidin-1-yl)-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 3053609
N-[(1-benzyl-4-chloropiperidin-4-yl)methyl]aniline
CID 827171
4-(4-methylphenyl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperidin-4-ol
CID 46965816
N-[(4-ethoxyphenyl)carbamoyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetamide
CID 3053611
4-(4-fluorophenyl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperidin-4-ol;hydrochloride
CID 171667363

Frequently Asked Questions

What is the IUPAC name of O-[4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]phenyl] N-phenylcarbamothioate?
The IUPAC name of O-[4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]phenyl] N-phenylcarbamothioate (CID 142996803) is O-[4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]phenyl] N-phenylcarbamothioate.
What is the SMILES notation for O-[4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]phenyl] N-phenylcarbamothioate?
The canonical SMILES for O-[4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]phenyl] N-phenylcarbamothioate is OC1(c2ccccc2)CCN(Cc2ccc(OC(=S)Nc3ccccc3)cc2)CC1.
What is the InChIKey of O-[4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]phenyl] N-phenylcarbamothioate?
The InChIKey is IHKKNFKEQWQKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c28-25(21-7-3-1-4-8-21)15-17-27(18-16-25)19-20-11-13-23(14-12-20)29-24(30)26-22-9-5-2-6-10-22/h1-14,28H,15-19H2,(H,26,30).
What are the key properties of O-[4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]phenyl] N-phenylcarbamothioate?
O-[4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]phenyl] N-phenylcarbamothioate has a molecular weight of 418.56 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]phenyl] N-phenylcarbamothioate is sourced from PubChem (CID 142996803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).