N-(4-chlorophenyl)-4-hydroxy-4-phenylpiperidine-1-carbothioamide

C18H19ClN2OS — CID 3050124

IUPACN-(4-chlorophenyl)-4-hydroxy-4-phenylpiperidine-1-carbothioamide
SMILESOC1(c2ccccc2)CCN(C(=S)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H19ClN2OS/c19-15-6-8-16(9-7-15)20-17(23)21-12-10-18(22,11-13-21)14-4-2-1-3-5-14/h1-9,22H,10-13H2,(H,20,23)
InChIKeyVHMKMHMOVDJURA-UHFFFAOYSA-N
MW346.88 g/mol
LogP4.02
Rot. Bonds2

About N-(4-chlorophenyl)-4-hydroxy-4-phenylpiperidine-1-carbothioamide

N-(4-chlorophenyl)-4-hydroxy-4-phenylpiperidine-1-carbothioamide (PubChem CID 3050124) has the molecular formula C18H19ClN2OS and a molecular weight of 346.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-hydroxy-4-phenylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-hydroxy-4-phenylpiperidine-1-carbothioamide
PubChem CID3050124
Molecular FormulaC18H19ClN2OS
Molecular Weight346.88 g/mol
Exact Mass346.09
IUPAC NameN-(4-chlorophenyl)-4-hydroxy-4-phenylpiperidine-1-carbothioamide
SMILESOC1(c2ccccc2)CCN(C(=S)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H19ClN2OS/c19-15-6-8-16(9-7-15)20-17(23)21-12-10-18(22,11-13-21)14-4-2-1-3-5-14/h1-9,22H,10-13H2,(H,20,23)
InChIKeyVHMKMHMOVDJURA-UHFFFAOYSA-N
XLogP4.02
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-hydroxy-4-phenylpiperidine-1-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-4-hydroxy-4-phenylpiperidine-1-carbothioamide (CID 3050124) is N-(4-chlorophenyl)-4-hydroxy-4-phenylpiperidine-1-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-hydroxy-4-phenylpiperidine-1-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-4-hydroxy-4-phenylpiperidine-1-carbothioamide is OC1(c2ccccc2)CCN(C(=S)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-4-hydroxy-4-phenylpiperidine-1-carbothioamide?
The InChIKey is VHMKMHMOVDJURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2OS/c19-15-6-8-16(9-7-15)20-17(23)21-12-10-18(22,11-13-21)14-4-2-1-3-5-14/h1-9,22H,10-13H2,(H,20,23).
What are the key properties of N-(4-chlorophenyl)-4-hydroxy-4-phenylpiperidine-1-carbothioamide?
N-(4-chlorophenyl)-4-hydroxy-4-phenylpiperidine-1-carbothioamide has a molecular weight of 346.88 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-hydroxy-4-phenylpiperidine-1-carbothioamide is sourced from PubChem (CID 3050124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).