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

C13H20N2O2S — CID 104552086

IUPAC2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzenecarbothioamide
SMILESCC(CO)N(C)CCOc1ccccc1C(N)=S
InChIInChI=1S/C13H20N2O2S/c1-10(9-16)15(2)7-8-17-12-6-4-3-5-11(12)13(14)18/h3-6,10,16H,7-9H2,1-2H3,(H2,14,18)
InChIKeyQCTKFLJPYXRCQC-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.01
Rot. Bonds7

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

2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzenecarbothioamide (PubChem CID 104552086) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzenecarbothioamide
PubChem CID104552086
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzenecarbothioamide
SMILESCC(CO)N(C)CCOc1ccccc1C(N)=S
InChIInChI=1S/C13H20N2O2S/c1-10(9-16)15(2)7-8-17-12-6-4-3-5-11(12)13(14)18/h3-6,10,16H,7-9H2,1-2H3,(H2,14,18)
InChIKeyQCTKFLJPYXRCQC-UHFFFAOYSA-N
XLogP1.01
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.01
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

2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 104552539
2-[2-[methyl(2-methylbutyl)amino]ethoxy]benzenecarbothioamide
CID 43295824
2-[3-[butan-2-yl(ethyl)amino]propoxy]benzenecarbothioamide
CID 43290732
2-nonoxybenzenecarbothioamide
CID 43129448
2-hexoxybenzenecarbothioamide
CID 22684505
2-[2-(2-carbamothioylphenoxy)ethyl-ethylamino]-N,N-dimethylacetamide
CID 61448716
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 106447668
2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide
CID 43291145
3-(2-carbamothioylphenoxy)-N-ethylpropanamide
CID 62324611
2-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]benzohydrazide
CID 115988023
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzenecarbothioamide (CID 104552086) is 2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzenecarbothioamide is CC(CO)N(C)CCOc1ccccc1C(N)=S.
What is the InChIKey of 2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzenecarbothioamide?
The InChIKey is QCTKFLJPYXRCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10(9-16)15(2)7-8-17-12-6-4-3-5-11(12)13(14)18/h3-6,10,16H,7-9H2,1-2H3,(H2,14,18).
What are the key properties of 2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzenecarbothioamide?
2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzenecarbothioamide has a molecular weight of 268.38 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 104552086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).