2-ethylsulfanyl-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide

C16H24N2OS2 — CID 106586947

IUPAC2-ethylsulfanyl-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide
SMILESCCSc1cccc(N2CCCC(COC)C2)c1C(N)=S
InChIInChI=1S/C16H24N2OS2/c1-3-21-14-8-4-7-13(15(14)16(17)20)18-9-5-6-12(10-18)11-19-2/h4,7-8,12H,3,5-6,9-11H2,1-2H3,(H2,17,20)
InChIKeyBYICNDBKNWWFIQ-UHFFFAOYSA-N
MW324.52 g/mol
LogP3.30
Rot. Bonds6

About 2-ethylsulfanyl-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide

2-ethylsulfanyl-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide (PubChem CID 106586947) has the molecular formula C16H24N2OS2 and a molecular weight of 324.52 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-ethylsulfanyl-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide
PubChem CID106586947
Molecular FormulaC16H24N2OS2
Molecular Weight324.52 g/mol
Exact Mass324.13
IUPAC Name2-ethylsulfanyl-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide
SMILESCCSc1cccc(N2CCCC(COC)C2)c1C(N)=S
InChIInChI=1S/C16H24N2OS2/c1-3-21-14-8-4-7-13(15(14)16(17)20)18-9-5-6-12(10-18)11-19-2/h4,7-8,12H,3,5-6,9-11H2,1-2H3,(H2,17,20)
InChIKeyBYICNDBKNWWFIQ-UHFFFAOYSA-N
XLogP3.30
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 106586934
2-[3-(methoxymethyl)piperidin-1-yl]-6-methylsulfanylbenzenecarboximidamide
CID 106587102
2-bromo-N'-hydroxy-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 106587055
2-fluoro-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 106587111
2-ethylsulfanyl-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 103356193
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarbothioamide
CID 114797700
2-ethylsulfanyl-6-(3-methoxypyrrolidin-1-yl)benzoic acid
CID 103540183
2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 114797865
3-[3-(methoxymethyl)piperidin-1-yl]pyridin-2-amine
CID 106585899
2-chloro-6-(3-methoxypiperidin-1-yl)benzenecarbothioamide
CID 102958019
2-bromo-6-(3-propylpyrrolidin-1-yl)benzenecarbothioamide
CID 114882699
2-fluoro-6-(4-propylazepan-1-yl)benzenecarbothioamide
CID 79519405

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide?
The IUPAC name of 2-ethylsulfanyl-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide (CID 106586947) is 2-ethylsulfanyl-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2-ethylsulfanyl-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 2-ethylsulfanyl-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide is CCSc1cccc(N2CCCC(COC)C2)c1C(N)=S.
What is the InChIKey of 2-ethylsulfanyl-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide?
The InChIKey is BYICNDBKNWWFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS2/c1-3-21-14-8-4-7-13(15(14)16(17)20)18-9-5-6-12(10-18)11-19-2/h4,7-8,12H,3,5-6,9-11H2,1-2H3,(H2,17,20).
What are the key properties of 2-ethylsulfanyl-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide?
2-ethylsulfanyl-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide has a molecular weight of 324.52 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 106586947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).