[2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate

C21H22ClNO4S — CID 1127197

IUPAC[2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate
SMILESCOc1cc(C(=S)N2CCCCC2)cc(OC)c1OC(=O)c1ccccc1Cl
InChIInChI=1S/C21H22ClNO4S/c1-25-17-12-14(20(28)23-10-6-3-7-11-23)13-18(26-2)19(17)27-21(24)15-8-4-5-9-16(15)22/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3
InChIKeyLCMOGOCRZLTIEN-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.74
Rot. Bonds5

About [2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate

[2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate (PubChem CID 1127197) has the molecular formula C21H22ClNO4S and a molecular weight of 419.93 g/mol. Its IUPAC name is [2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate
PubChem CID1127197
Molecular FormulaC21H22ClNO4S
Molecular Weight419.93 g/mol
Exact Mass419.10
IUPAC Name[2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate
SMILESCOc1cc(C(=S)N2CCCCC2)cc(OC)c1OC(=O)c1ccccc1Cl
InChIInChI=1S/C21H22ClNO4S/c1-25-17-12-14(20(28)23-10-6-3-7-11-23)13-18(26-2)19(17)27-21(24)15-8-4-5-9-16(15)22/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3
InChIKeyLCMOGOCRZLTIEN-UHFFFAOYSA-N
XLogP4.74
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate 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

pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione
CID 969955
(3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione
CID 137022032
[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate
CID 1331771
3-chloro-4,5-dimethoxy-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 26905325
(2-acetyl-6-bromo-3-methoxyphenyl) 2-chlorobenzoate
CID 5314981
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952647
[3-(piperidine-1-carbothioyl)phenyl] naphthalene-1-carboxylate
CID 1002973
2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
CID 126263104
(4-formyl-2-iodo-6-methoxyphenyl) 2-chlorobenzoate
CID 4766801
N-[2-(azepane-1-carbonyl)phenyl]-3,4,5-trimethoxybenzamide
CID 4937859
4-(2-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid
CID 129451000
(2-chlorophenyl) 3,4,5-trimethoxybenzoate
CID 795484

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate?
The IUPAC name of [2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate (CID 1127197) is [2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate.
What is the SMILES notation for [2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate?
The canonical SMILES for [2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate is COc1cc(C(=S)N2CCCCC2)cc(OC)c1OC(=O)c1ccccc1Cl.
What is the InChIKey of [2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate?
The InChIKey is LCMOGOCRZLTIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4S/c1-25-17-12-14(20(28)23-10-6-3-7-11-23)13-18(26-2)19(17)27-21(24)15-8-4-5-9-16(15)22/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3.
What are the key properties of [2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate?
[2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate has a molecular weight of 419.93 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate is sourced from PubChem (CID 1127197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).