(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione

C15H20ClNO2S — CID 137059437

IUPAC(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione
SMILESCCOc1cc(C(=S)N2CCC(C)CC2)cc(Cl)c1O
InChIInChI=1S/C15H20ClNO2S/c1-3-19-13-9-11(8-12(16)14(13)18)15(20)17-6-4-10(2)5-7-17/h8-10,18H,3-7H2,1-2H3
InChIKeyGSERXOVMPOWPGA-UHFFFAOYSA-N
MW313.85 g/mol
LogP3.85
Rot. Bonds3

About (3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione

(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione (PubChem CID 137059437) has the molecular formula C15H20ClNO2S and a molecular weight of 313.85 g/mol. Its IUPAC name is (3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione.

Molecular Properties

Compound Name(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione
PubChem CID137059437
Molecular FormulaC15H20ClNO2S
Molecular Weight313.85 g/mol
Exact Mass313.09
IUPAC Name(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione
SMILESCCOc1cc(C(=S)N2CCC(C)CC2)cc(Cl)c1O
InChIInChI=1S/C15H20ClNO2S/c1-3-19-13-9-11(8-12(16)14(13)18)15(20)17-6-4-10(2)5-7-17/h8-10,18H,3-7H2,1-2H3
InChIKeyGSERXOVMPOWPGA-UHFFFAOYSA-N
XLogP3.85
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanethione
CID 135578993
[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 3957639
(3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione
CID 3577905
(3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione
CID 137022032
[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 4640773
(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 78768166
(3S,4S)-1-(3-chloro-5-ethoxy-4-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122112181
(3-chloro-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione
CID 137022081
[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 4664804
[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 126372128
methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 83953268
4-amino-2-chloro-6-ethoxyphenol
CID 86120469

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione?
The IUPAC name of (3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione (CID 137059437) is (3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione.
What is the SMILES notation for (3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione?
The canonical SMILES for (3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione is CCOc1cc(C(=S)N2CCC(C)CC2)cc(Cl)c1O.
What is the InChIKey of (3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione?
The InChIKey is GSERXOVMPOWPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2S/c1-3-19-13-9-11(8-12(16)14(13)18)15(20)17-6-4-10(2)5-7-17/h8-10,18H,3-7H2,1-2H3.
What are the key properties of (3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione?
(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione has a molecular weight of 313.85 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione is sourced from PubChem (CID 137059437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).