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

C14H22N2O2S2 — CID 115985890

IUPAC3-[2-hydroxy-3-[methyl(2-methylsulfanylethyl)amino]propoxy]benzenecarbothioamide
SMILESCSCCN(C)CC(O)COc1cccc(C(N)=S)c1
InChIInChI=1S/C14H22N2O2S2/c1-16(6-7-20-2)9-12(17)10-18-13-5-3-4-11(8-13)14(15)19/h3-5,8,12,17H,6-7,9-10H2,1-2H3,(H2,15,19)
InChIKeyRAURUNPILJYKQV-UHFFFAOYSA-N
MW314.48 g/mol
LogP1.36
Rot. Bonds9

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

3-[2-hydroxy-3-[methyl(2-methylsulfanylethyl)amino]propoxy]benzenecarbothioamide (PubChem CID 115985890) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[methyl(2-methylsulfanylethyl)amino]propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-hydroxy-3-[methyl(2-methylsulfanylethyl)amino]propoxy]benzenecarbothioamide
PubChem CID115985890
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name3-[2-hydroxy-3-[methyl(2-methylsulfanylethyl)amino]propoxy]benzenecarbothioamide
SMILESCSCCN(C)CC(O)COc1cccc(C(N)=S)c1
InChIInChI=1S/C14H22N2O2S2/c1-16(6-7-20-2)9-12(17)10-18-13-5-3-4-11(8-13)14(15)19/h3-5,8,12,17H,6-7,9-10H2,1-2H3,(H2,15,19)
InChIKeyRAURUNPILJYKQV-UHFFFAOYSA-N
XLogP1.36
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzenecarbothioamide
CID 43290361
3-[3-[butyl(ethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide
CID 43290330
3-(2,3-dihydroxypropoxy)benzenecarbothioamide
CID 82849718
3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide
CID 43290321
1-(3-aminophenoxy)-3-[methyl(3-methylbutyl)amino]propan-2-ol
CID 61425754
3-[[3-(3-aminophenoxy)-2-hydroxypropyl]-methylamino]propanenitrile
CID 43364541
3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427151
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide
CID 61376930
3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide
CID 43290259
1-(3-methylphenoxy)-3-[methyl(2-phenylethyl)amino]propan-2-ol
CID 117068437
(2R)-1-(3-methylphenoxy)-3-[methyl(2-phenylethyl)amino]propan-2-ol
CID 94391448
3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide
CID 107199816

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[methyl(2-methylsulfanylethyl)amino]propoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-hydroxy-3-[methyl(2-methylsulfanylethyl)amino]propoxy]benzenecarbothioamide (CID 115985890) is 3-[2-hydroxy-3-[methyl(2-methylsulfanylethyl)amino]propoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-hydroxy-3-[methyl(2-methylsulfanylethyl)amino]propoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-hydroxy-3-[methyl(2-methylsulfanylethyl)amino]propoxy]benzenecarbothioamide is CSCCN(C)CC(O)COc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[2-hydroxy-3-[methyl(2-methylsulfanylethyl)amino]propoxy]benzenecarbothioamide?
The InChIKey is RAURUNPILJYKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-16(6-7-20-2)9-12(17)10-18-13-5-3-4-11(8-13)14(15)19/h3-5,8,12,17H,6-7,9-10H2,1-2H3,(H2,15,19).
What are the key properties of 3-[2-hydroxy-3-[methyl(2-methylsulfanylethyl)amino]propoxy]benzenecarbothioamide?
3-[2-hydroxy-3-[methyl(2-methylsulfanylethyl)amino]propoxy]benzenecarbothioamide has a molecular weight of 314.48 g/mol, XLogP of 1.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[methyl(2-methylsulfanylethyl)amino]propoxy]benzenecarbothioamide is sourced from PubChem (CID 115985890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).