3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzenecarbothioamide

C14H22N2O2S — CID 43290361

IUPAC3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzenecarbothioamide
SMILESCC(C)N(C)CC(O)COc1cccc(C(N)=S)c1
InChIInChI=1S/C14H22N2O2S/c1-10(2)16(3)8-12(17)9-18-13-6-4-5-11(7-13)14(15)19/h4-7,10,12,17H,8-9H2,1-3H3,(H2,15,19)
InChIKeyJHSOHCTWBGOWGW-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.40
Rot. Bonds7

About 3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzenecarbothioamide

3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzenecarbothioamide (PubChem CID 43290361) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzenecarbothioamide
PubChem CID43290361
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzenecarbothioamide
SMILESCC(C)N(C)CC(O)COc1cccc(C(N)=S)c1
InChIInChI=1S/C14H22N2O2S/c1-10(2)16(3)8-12(17)9-18-13-6-4-5-11(7-13)14(15)19/h4-7,10,12,17H,8-9H2,1-3H3,(H2,15,19)
InChIKeyJHSOHCTWBGOWGW-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-hydroxy-3-[methyl(2-methylsulfanylethyl)amino]propoxy]benzenecarbothioamide
CID 115985890
3-(2,3-dihydroxypropoxy)benzenecarbothioamide
CID 82849718
3-[3-[butyl(ethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide
CID 43290330
3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile
CID 43288704
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide
CID 61376930
3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide
CID 43290259
1-(3-aminophenoxy)-3-[1-methoxypropan-2-yl(methyl)amino]propan-2-ol
CID 61450020
3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide
CID 43290321
3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide
CID 82938117
3-[2-hydroxy-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propoxy]benzenecarbothioamide
CID 103356216
3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427151
3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 63225286

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzenecarbothioamide (CID 43290361) is 3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzenecarbothioamide is CC(C)N(C)CC(O)COc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzenecarbothioamide?
The InChIKey is JHSOHCTWBGOWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10(2)16(3)8-12(17)9-18-13-6-4-5-11(7-13)14(15)19/h4-7,10,12,17H,8-9H2,1-3H3,(H2,15,19).
What are the key properties of 3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzenecarbothioamide?
3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]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-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzenecarbothioamide is sourced from PubChem (CID 43290361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).