(3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione

C21H25NO2S — CID 1142376

IUPAC(3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione
SMILESCCOc1cc(C(=S)N2CCCCC2)ccc1OCc1ccccc1
InChIInChI=1S/C21H25NO2S/c1-2-23-20-15-18(21(25)22-13-7-4-8-14-22)11-12-19(20)24-16-17-9-5-3-6-10-17/h3,5-6,9-12,15H,2,4,7-8,13-14,16H2,1H3
InChIKeyZGDRXOJZOPBRIJ-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.83
Rot. Bonds6

About (3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione

(3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione (PubChem CID 1142376) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is (3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione.

Molecular Properties

Compound Name(3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione
PubChem CID1142376
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name(3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione
SMILESCCOc1cc(C(=S)N2CCCCC2)ccc1OCc1ccccc1
InChIInChI=1S/C21H25NO2S/c1-2-23-20-15-18(21(25)22-13-7-4-8-14-22)11-12-19(20)24-16-17-9-5-3-6-10-17/h3,5-6,9-12,15H,2,4,7-8,13-14,16H2,1H3
InChIKeyZGDRXOJZOPBRIJ-UHFFFAOYSA-N
XLogP4.83
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione
CID 7369964
(3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione
CID 1021094
(4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione
CID 4646277
[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 4664804
azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone
CID 54793468
(4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione
CID 126374224
(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 2302016
(3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 172647558
N-benzyl-3-ethoxy-N-methyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 29260956
[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2-phenylacetate
CID 1041882
(2-ethoxyphenyl)-piperidin-1-ylmethanethione
CID 926138
N-benzyl-3-ethoxy-4-phenylmethoxybenzamide
CID 2192321

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione?
The IUPAC name of (3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione (CID 1142376) is (3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione.
What is the SMILES notation for (3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione?
The canonical SMILES for (3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione is CCOc1cc(C(=S)N2CCCCC2)ccc1OCc1ccccc1.
What is the InChIKey of (3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione?
The InChIKey is ZGDRXOJZOPBRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-2-23-20-15-18(21(25)22-13-7-4-8-14-22)11-12-19(20)24-16-17-9-5-3-6-10-17/h3,5-6,9-12,15H,2,4,7-8,13-14,16H2,1H3.
What are the key properties of (3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione?
(3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione has a molecular weight of 355.50 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione is sourced from PubChem (CID 1142376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).