S-(2-methylanilino) 4-hydroxy-4-phenylpiperidine-1-carbothioate

C19H22N2O2S — CID 21152543

IUPACS-(2-methylanilino) 4-hydroxy-4-phenylpiperidine-1-carbothioate
SMILESCc1ccccc1NSC(=O)N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C19H22N2O2S/c1-15-7-5-6-10-17(15)20-24-18(22)21-13-11-19(23,12-14-21)16-8-3-2-4-9-16/h2-10,20,23H,11-14H2,1H3
InChIKeyZKVPQJVATPURHO-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.16
Rot. Bonds3

About S-(2-methylanilino) 4-hydroxy-4-phenylpiperidine-1-carbothioate

S-(2-methylanilino) 4-hydroxy-4-phenylpiperidine-1-carbothioate (PubChem CID 21152543) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is S-(2-methylanilino) 4-hydroxy-4-phenylpiperidine-1-carbothioate.

Molecular Properties

Compound NameS-(2-methylanilino) 4-hydroxy-4-phenylpiperidine-1-carbothioate
PubChem CID21152543
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC NameS-(2-methylanilino) 4-hydroxy-4-phenylpiperidine-1-carbothioate
SMILESCc1ccccc1NSC(=O)N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C19H22N2O2S/c1-15-7-5-6-10-17(15)20-24-18(22)21-13-11-19(23,12-14-21)16-8-3-2-4-9-16/h2-10,20,23H,11-14H2,1H3
InChIKeyZKVPQJVATPURHO-UHFFFAOYSA-N
XLogP4.16
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-hydroxy-4-phenylpiperidin-1-yl)-3-oxopropanoate
CID 134069306
ethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 154734195
2,2-difluoro-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone
CID 164851654
4-hydroxy-4-phenyl-N-(2-propylsulfanylethyl)piperidine-1-carboxamide
CID 122559873
4-cyano-N-(2-methylphenyl)-4-phenylpiperidine-1-carboxamide
CID 3864975
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
4-hydroxy-4-(2-methylphenyl)-N-(2-phenylphenyl)piperidine-1-carboxamide
CID 99774747
1-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-2,2-diphenylethanone
CID 143894081
1-methylsulfonyl-4-phenylpiperidin-4-ol
CID 90920425
methyl 4-(4-hydroxy-4-phenylpiperidin-1-yl)butanoate
CID 122138914
(3R)-3-[(4-hydroxy-4-phenylpiperidine-1-carbonyl)amino]-5-methylhexanoic acid
CID 126451892
N-(2-butyl-5-methylpyrazol-3-yl)-4-hydroxy-4-phenylpiperidine-1-carboxamide
CID 72857286

Frequently Asked Questions

What is the IUPAC name of S-(2-methylanilino) 4-hydroxy-4-phenylpiperidine-1-carbothioate?
The IUPAC name of S-(2-methylanilino) 4-hydroxy-4-phenylpiperidine-1-carbothioate (CID 21152543) is S-(2-methylanilino) 4-hydroxy-4-phenylpiperidine-1-carbothioate.
What is the SMILES notation for S-(2-methylanilino) 4-hydroxy-4-phenylpiperidine-1-carbothioate?
The canonical SMILES for S-(2-methylanilino) 4-hydroxy-4-phenylpiperidine-1-carbothioate is Cc1ccccc1NSC(=O)N1CCC(O)(c2ccccc2)CC1.
What is the InChIKey of S-(2-methylanilino) 4-hydroxy-4-phenylpiperidine-1-carbothioate?
The InChIKey is ZKVPQJVATPURHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-15-7-5-6-10-17(15)20-24-18(22)21-13-11-19(23,12-14-21)16-8-3-2-4-9-16/h2-10,20,23H,11-14H2,1H3.
What are the key properties of S-(2-methylanilino) 4-hydroxy-4-phenylpiperidine-1-carbothioate?
S-(2-methylanilino) 4-hydroxy-4-phenylpiperidine-1-carbothioate has a molecular weight of 342.46 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methylanilino) 4-hydroxy-4-phenylpiperidine-1-carbothioate is sourced from PubChem (CID 21152543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).