3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide

C16H25N3OS — CID 62545353

IUPAC3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide
SMILESCN1CCCC(N(C)CCOc2cccc(C(N)=S)c2)C1
InChIInChI=1S/C16H25N3OS/c1-18-8-4-6-14(12-18)19(2)9-10-20-15-7-3-5-13(11-15)16(17)21/h3,5,7,11,14H,4,6,8-10,12H2,1-2H3,(H2,17,21)
InChIKeyVASJEGXQOIVJOM-UHFFFAOYSA-N
MW307.46 g/mol
LogP1.73
Rot. Bonds6

About 3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide

3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide (PubChem CID 62545353) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide
PubChem CID62545353
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide
SMILESCN1CCCC(N(C)CCOc2cccc(C(N)=S)c2)C1
InChIInChI=1S/C16H25N3OS/c1-18-8-4-6-14(12-18)19(2)9-10-20-15-7-3-5-13(11-15)16(17)21/h3,5,7,11,14H,4,6,8-10,12H2,1-2H3,(H2,17,21)
InChIKeyVASJEGXQOIVJOM-UHFFFAOYSA-N
XLogP1.73
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.73
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-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 54884258
3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide
CID 82737714
3-carbamothioyl-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 62547513
3-[2-[cyclopropyl(ethyl)amino]ethoxy]benzenecarbothioamide
CID 43290573
3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide
CID 43541155
3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 102958115
3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide
CID 78973629
3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
CID 22680674
3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 61421199
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide
CID 62123024
3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427151
3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide
CID 63694187

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide (CID 62545353) is 3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide is CN1CCCC(N(C)CCOc2cccc(C(N)=S)c2)C1.
What is the InChIKey of 3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide?
The InChIKey is VASJEGXQOIVJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-18-8-4-6-14(12-18)19(2)9-10-20-15-7-3-5-13(11-15)16(17)21/h3,5,7,11,14H,4,6,8-10,12H2,1-2H3,(H2,17,21).
What are the key properties of 3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide?
3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide has a molecular weight of 307.46 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 62545353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).