(3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione

C13H16ClNO2S — CID 137022032

IUPAC(3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione
SMILESCOc1cc(C(=S)N2CCCCC2)cc(Cl)c1O
InChIInChI=1S/C13H16ClNO2S/c1-17-11-8-9(7-10(14)12(11)16)13(18)15-5-3-2-4-6-15/h7-8,16H,2-6H2,1H3
InChIKeyHCODSYDOUDLIKT-UHFFFAOYSA-N
MW285.80 g/mol
LogP3.22
Rot. Bonds2

About (3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione

(3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione (PubChem CID 137022032) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is (3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione.

Molecular Properties

Compound Name(3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione
PubChem CID137022032
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Name(3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione
SMILESCOc1cc(C(=S)N2CCCCC2)cc(Cl)c1O
InChIInChI=1S/C13H16ClNO2S/c1-17-11-8-9(7-10(14)12(11)16)13(18)15-5-3-2-4-6-15/h7-8,16H,2-6H2,1H3
InChIKeyHCODSYDOUDLIKT-UHFFFAOYSA-N
XLogP3.22
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 53.22
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-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione
CID 137022081
pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione
CID 969955
(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanethione
CID 135578993
[2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate
CID 1127197
(4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 13410310
(3,4-dihydroxy-5-methoxyphenyl)-morpholin-4-ylmethanethione
CID 3054041
(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione
CID 137059437
(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione
CID 3969715
azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione
CID 7369964
2-chloro-1-(3-chloro-4-hydroxy-5-methoxyphenyl)ethanone
CID 82632368
[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-pyrrolidin-1-ylmethanethione
CID 3319940
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952647

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione?
The IUPAC name of (3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione (CID 137022032) is (3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione.
What is the SMILES notation for (3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione?
The canonical SMILES for (3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione is COc1cc(C(=S)N2CCCCC2)cc(Cl)c1O.
What is the InChIKey of (3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione?
The InChIKey is HCODSYDOUDLIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c1-17-11-8-9(7-10(14)12(11)16)13(18)15-5-3-2-4-6-15/h7-8,16H,2-6H2,1H3.
What are the key properties of (3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione?
(3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione has a molecular weight of 285.80 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione is sourced from PubChem (CID 137022032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).