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

C15H22N2O2S — CID 82737803

IUPAC2-[3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide
SMILESCN(CCCOc1ccccc1C(N)=S)C1CCOC1
InChIInChI=1S/C15H22N2O2S/c1-17(12-7-10-18-11-12)8-4-9-19-14-6-3-2-5-13(14)15(16)20/h2-3,5-6,12H,4,7-11H2,1H3,(H2,16,20)
InChIKeyJMIYYDHUGBHFGB-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.81
Rot. Bonds7

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

2-[3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide (PubChem CID 82737803) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide
PubChem CID82737803
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-[3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide
SMILESCN(CCCOc1ccccc1C(N)=S)C1CCOC1
InChIInChI=1S/C15H22N2O2S/c1-17(12-7-10-18-11-12)8-4-9-19-14-6-3-2-5-13(14)15(16)20/h2-3,5-6,12H,4,7-11H2,1H3,(H2,16,20)
InChIKeyJMIYYDHUGBHFGB-UHFFFAOYSA-N
XLogP1.81
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-aminophenoxy)ethyl]-N-methyloxolan-3-amine
CID 82732858
N-[3-[2-(aminomethyl)phenoxy]propyl]-N-methyloxan-4-amine
CID 43610827
3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide
CID 82737714
2-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 61432572
N-methyl-N-[2-[2-(methylaminomethyl)phenoxy]ethyl]oxolan-3-amine
CID 82754077
N-[2-[2-(ethylaminomethyl)phenoxy]ethyl]-N-methyloxolan-3-amine
CID 82753988
2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide
CID 63164009
3-(2-aminophenoxy)-N-methyl-N-(oxolan-3-yl)propanamide
CID 82740805
2-hexoxybenzenecarbothioamide
CID 22684505
2-nonoxybenzenecarbothioamide
CID 43129448
2-[3-[butan-2-yl(ethyl)amino]propoxy]benzenecarbothioamide
CID 43290732
2-[2-[ethyl(oxolan-2-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 61434361

Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide?
The IUPAC name of 2-[3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide (CID 82737803) is 2-[3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide?
The canonical SMILES for 2-[3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide is CN(CCCOc1ccccc1C(N)=S)C1CCOC1.
What is the InChIKey of 2-[3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide?
The InChIKey is JMIYYDHUGBHFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-17(12-7-10-18-11-12)8-4-9-19-14-6-3-2-5-13(14)15(16)20/h2-3,5-6,12H,4,7-11H2,1H3,(H2,16,20).
What are the key properties of 2-[3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide?
2-[3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide has a molecular weight of 294.42 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide is sourced from PubChem (CID 82737803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).