3-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]benzenecarbothioamide

C16H24N2O2S — CID 102958081

IUPAC3-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]benzenecarbothioamide
SMILESCOC1CN(CCOc2cccc(C(N)=S)c2)CCC1C
InChIInChI=1S/C16H24N2O2S/c1-12-6-7-18(11-15(12)19-2)8-9-20-14-5-3-4-13(10-14)16(17)21/h3-5,10,12,15H,6-9,11H2,1-2H3,(H2,17,21)
InChIKeySALMYCLOVFJGKG-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.06
Rot. Bonds6

About 3-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]benzenecarbothioamide

3-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]benzenecarbothioamide (PubChem CID 102958081) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]benzenecarbothioamide
PubChem CID102958081
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]benzenecarbothioamide
SMILESCOC1CN(CCOc2cccc(C(N)=S)c2)CCC1C
InChIInChI=1S/C16H24N2O2S/c1-12-6-7-18(11-15(12)19-2)8-9-20-14-5-3-4-13(10-14)16(17)21/h3-5,10,12,15H,6-9,11H2,1-2H3,(H2,17,21)
InChIKeySALMYCLOVFJGKG-UHFFFAOYSA-N
XLogP2.06
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.06
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

3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 102958115
3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 61421199
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide
CID 62123024
2-[4-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]phenyl]ethanamine
CID 102956585
3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide
CID 65281532
3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 114679124
3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
CID 62988863
3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 61419716
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
1-[2-(3-aminophenoxy)ethyl]-3-methylpiperidin-4-ol
CID 114677878
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 66084099
3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 107455208

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]benzenecarbothioamide (CID 102958081) is 3-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]benzenecarbothioamide is COC1CN(CCOc2cccc(C(N)=S)c2)CCC1C.
What is the InChIKey of 3-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]benzenecarbothioamide?
The InChIKey is SALMYCLOVFJGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-12-6-7-18(11-15(12)19-2)8-9-20-14-5-3-4-13(10-14)16(17)21/h3-5,10,12,15H,6-9,11H2,1-2H3,(H2,17,21).
What are the key properties of 3-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]benzenecarbothioamide?
3-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]benzenecarbothioamide has a molecular weight of 308.45 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 102958081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).