(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione

C17H22ClNO2S — CID 3969715

IUPAC(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione
SMILESC=CCOc1c(Cl)cc(C(=S)N2CCCCC2)cc1OCC
InChIInChI=1S/C17H22ClNO2S/c1-3-10-21-16-14(18)11-13(12-15(16)20-4-2)17(22)19-8-6-5-7-9-19/h3,11-12H,1,4-10H2,2H3
InChIKeyXQNPBWAAHJVAPZ-UHFFFAOYSA-N
MW339.89 g/mol
LogP4.46
Rot. Bonds6

About (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione

(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione (PubChem CID 3969715) has the molecular formula C17H22ClNO2S and a molecular weight of 339.89 g/mol. Its IUPAC name is (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione.

Molecular Properties

Compound Name(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione
PubChem CID3969715
Molecular FormulaC17H22ClNO2S
Molecular Weight339.89 g/mol
Exact Mass339.11
IUPAC Name(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione
SMILESC=CCOc1c(Cl)cc(C(=S)N2CCCCC2)cc1OCC
InChIInChI=1S/C17H22ClNO2S/c1-3-10-21-16-14(18)11-13(12-15(16)20-4-2)17(22)19-8-6-5-7-9-19/h3,11-12H,1,4-10H2,2H3
InChIKeyXQNPBWAAHJVAPZ-UHFFFAOYSA-N
XLogP4.46
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione
CID 4650978
(3-chloro-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione
CID 5001144
[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione
CID 4042855
(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
CID 112759341
2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126251653
azetidin-1-yl-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone
CID 78805812
(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 2302016
(3S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113678
[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione
CID 4214217
(3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione
CID 137022032
(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanethione
CID 135578993
[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 19618018

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione?
The IUPAC name of (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione (CID 3969715) is (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione.
What is the SMILES notation for (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione?
The canonical SMILES for (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione is C=CCOc1c(Cl)cc(C(=S)N2CCCCC2)cc1OCC.
What is the InChIKey of (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione?
The InChIKey is XQNPBWAAHJVAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2S/c1-3-10-21-16-14(18)11-13(12-15(16)20-4-2)17(22)19-8-6-5-7-9-19/h3,11-12H,1,4-10H2,2H3.
What are the key properties of (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione?
(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione has a molecular weight of 339.89 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione is sourced from PubChem (CID 3969715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).