methyl 2-[4-[[3-(hydroxymethyl)piperidine-1-carbothioyl]amino]phenyl]acetate

C16H22N2O3S — CID 2945821

IUPACmethyl 2-[4-[[3-(hydroxymethyl)piperidine-1-carbothioyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)N2CCCC(CO)C2)cc1
InChIInChI=1S/C16H22N2O3S/c1-21-15(20)9-12-4-6-14(7-5-12)17-16(22)18-8-2-3-13(10-18)11-19/h4-7,13,19H,2-3,8-11H2,1H3,(H,17,22)
InChIKeyYRKCFMXLOGLBNR-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.80
Rot. Bonds4

About methyl 2-[4-[[3-(hydroxymethyl)piperidine-1-carbothioyl]amino]phenyl]acetate

methyl 2-[4-[[3-(hydroxymethyl)piperidine-1-carbothioyl]amino]phenyl]acetate (PubChem CID 2945821) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is methyl 2-[4-[[3-(hydroxymethyl)piperidine-1-carbothioyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-(hydroxymethyl)piperidine-1-carbothioyl]amino]phenyl]acetate
PubChem CID2945821
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Namemethyl 2-[4-[[3-(hydroxymethyl)piperidine-1-carbothioyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)N2CCCC(CO)C2)cc1
InChIInChI=1S/C16H22N2O3S/c1-21-15(20)9-12-4-6-14(7-5-12)17-16(22)18-8-2-3-13(10-18)11-19/h4-7,13,19H,2-3,8-11H2,1H3,(H,17,22)
InChIKeyYRKCFMXLOGLBNR-UHFFFAOYSA-N
XLogP1.80
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[[3-(hydroxymethyl)piperidine-1-carbothioyl]amino]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl {4-[(cyclopropylcarbamothioyl)amino]phenyl}acetate
CID 899609
Methyl (4-{[(2-hydroxyethyl)carbamothioyl]amino}phenyl)acetate
CID 1825556
Ethyl 1-[(4-methylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 859070
Methyl 2-[4-({[4-benzylpiperidyl]thioxomethyl}amino)phenyl]acetate
CID 1298704
Methyl (4-{[(4-methylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate
CID 2196017
N-(4-acetylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 4034196
N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 3748241
Methyl (4-{[(isopentylamino)carbothioyl]amino}phenyl)acetate
CID 899587
Methyl [4-({[3-(morpholin-4-yl)propyl]carbamothioyl}amino)phenyl]acetate
CID 2024626
Ethyl 4-[(3-methylpiperidine-1-carbothioyl)amino]benzoate
CID 2946670
Methyl (4-{[(3-methyl-1-piperidinyl)carbothioyl]amino}phenyl)acetate
CID 4310210
Ethyl 1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 4662250

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-(hydroxymethyl)piperidine-1-carbothioyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[3-(hydroxymethyl)piperidine-1-carbothioyl]amino]phenyl]acetate (CID 2945821) is methyl 2-[4-[[3-(hydroxymethyl)piperidine-1-carbothioyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-(hydroxymethyl)piperidine-1-carbothioyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[3-(hydroxymethyl)piperidine-1-carbothioyl]amino]phenyl]acetate is COC(=O)Cc1ccc(NC(=S)N2CCCC(CO)C2)cc1.
What is the InChIKey of methyl 2-[4-[[3-(hydroxymethyl)piperidine-1-carbothioyl]amino]phenyl]acetate?
The InChIKey is YRKCFMXLOGLBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-21-15(20)9-12-4-6-14(7-5-12)17-16(22)18-8-2-3-13(10-18)11-19/h4-7,13,19H,2-3,8-11H2,1H3,(H,17,22).
What are the key properties of methyl 2-[4-[[3-(hydroxymethyl)piperidine-1-carbothioyl]amino]phenyl]acetate?
methyl 2-[4-[[3-(hydroxymethyl)piperidine-1-carbothioyl]amino]phenyl]acetate has a molecular weight of 322.43 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-(hydroxymethyl)piperidine-1-carbothioyl]amino]phenyl]acetate is sourced from PubChem (CID 2945821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).