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

C15H18ClNOS — CID 5001144

IUPAC(3-chloro-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione
SMILESC=CCOc1ccc(C(=S)N2CCCCC2)cc1Cl
InChIInChI=1S/C15H18ClNOS/c1-2-10-18-14-7-6-12(11-13(14)16)15(19)17-8-4-3-5-9-17/h2,6-7,11H,1,3-5,8-10H2
InChIKeyQAJMRZVJXRVXJM-UHFFFAOYSA-N
MW295.84 g/mol
LogP4.07
Rot. Bonds4

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

(3-chloro-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione (PubChem CID 5001144) has the molecular formula C15H18ClNOS and a molecular weight of 295.84 g/mol. Its IUPAC name is (3-chloro-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione.

Molecular Properties

Compound Name(3-chloro-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione
PubChem CID5001144
Molecular FormulaC15H18ClNOS
Molecular Weight295.84 g/mol
Exact Mass295.08
IUPAC Name(3-chloro-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione
SMILESC=CCOc1ccc(C(=S)N2CCCCC2)cc1Cl
InChIInChI=1S/C15H18ClNOS/c1-2-10-18-14-7-6-12(11-13(14)16)15(19)17-8-4-3-5-9-17/h2,6-7,11H,1,3-5,8-10H2
InChIKeyQAJMRZVJXRVXJM-UHFFFAOYSA-N
XLogP4.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione
CID 3601144
(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione
CID 3969715
N-(2-chlorophenyl)-2-[2-chloro-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126252562
2-[2-chloro-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
CID 126259259
(3-chloro-4-ethoxyphenyl)-piperidin-1-ylmethanone
CID 95970604
(4-chlorophenyl)-piperidin-1-ylmethanethione
CID 617434
(3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione
CID 137022032
(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione
CID 4650978
(3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione
CID 1021094
(3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione
CID 3577905
[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 4640773
azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione
CID 7369964

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione?
The IUPAC name of (3-chloro-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione (CID 5001144) is (3-chloro-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione.
What is the SMILES notation for (3-chloro-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione?
The canonical SMILES for (3-chloro-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione is C=CCOc1ccc(C(=S)N2CCCCC2)cc1Cl.
What is the InChIKey of (3-chloro-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione?
The InChIKey is QAJMRZVJXRVXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNOS/c1-2-10-18-14-7-6-12(11-13(14)16)15(19)17-8-4-3-5-9-17/h2,6-7,11H,1,3-5,8-10H2.
What are the key properties of (3-chloro-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione?
(3-chloro-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione has a molecular weight of 295.84 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione is sourced from PubChem (CID 5001144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).