3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide

C14H22N2O2S — CID 79382237

IUPAC3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide
SMILESCN(CCOc1cccc(C(N)=S)c1)CC(C)(C)O
InChIInChI=1S/C14H22N2O2S/c1-14(2,17)10-16(3)7-8-18-12-6-4-5-11(9-12)13(15)19/h4-6,9,17H,7-8,10H2,1-3H3,(H2,15,19)
InChIKeyUTRAEEVJZMZMCY-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.40
Rot. Bonds7

About 3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide

3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide (PubChem CID 79382237) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide
PubChem CID79382237
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide
SMILESCN(CCOc1cccc(C(N)=S)c1)CC(C)(C)O
InChIInChI=1S/C14H22N2O2S/c1-14(2,17)10-16(3)7-8-18-12-6-4-5-11(9-12)13(15)19/h4-6,9,17H,7-8,10H2,1-3H3,(H2,15,19)
InChIKeyUTRAEEVJZMZMCY-UHFFFAOYSA-N
XLogP1.40
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid
CID 79386793
3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427151
3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide
CID 63694187
3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 54884258
3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide
CID 43290321
3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide
CID 107199816
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide
CID 61376930
3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid
CID 43532655
3-[2-[cyclopropyl(ethyl)amino]ethoxy]benzenecarbothioamide
CID 43290573
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
3-[3-(3-carbamothioylphenoxy)propyl-methylamino]-N-methylpropanamide
CID 106915665
1-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-methylpropan-2-ol
CID 78927381

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide (CID 79382237) is 3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide is CN(CCOc1cccc(C(N)=S)c1)CC(C)(C)O.
What is the InChIKey of 3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide?
The InChIKey is UTRAEEVJZMZMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-14(2,17)10-16(3)7-8-18-12-6-4-5-11(9-12)13(15)19/h4-6,9,17H,7-8,10H2,1-3H3,(H2,15,19).
What are the key properties of 3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide?
3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide has a molecular weight of 282.41 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 79382237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).