2-(2-propan-2-yloxyethoxymethyl)benzenecarbothioamide

C13H19NO2S — CID 24690783

IUPAC2-(2-propan-2-yloxyethoxymethyl)benzenecarbothioamide
SMILESCC(C)OCCOCc1ccccc1C(N)=S
InChIInChI=1S/C13H19NO2S/c1-10(2)16-8-7-15-9-11-5-3-4-6-12(11)13(14)17/h3-6,10H,7-9H2,1-2H3,(H2,14,17)
InChIKeyKIKZFSOAYADTAI-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.26
Rot. Bonds7

About 2-(2-propan-2-yloxyethoxymethyl)benzenecarbothioamide

2-(2-propan-2-yloxyethoxymethyl)benzenecarbothioamide (PubChem CID 24690783) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(2-propan-2-yloxyethoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(2-propan-2-yloxyethoxymethyl)benzenecarbothioamide
PubChem CID24690783
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-(2-propan-2-yloxyethoxymethyl)benzenecarbothioamide
SMILESCC(C)OCCOCc1ccccc1C(N)=S
InChIInChI=1S/C13H19NO2S/c1-10(2)16-8-7-15-9-11-5-3-4-6-12(11)13(14)17/h3-6,10H,7-9H2,1-2H3,(H2,14,17)
InChIKeyKIKZFSOAYADTAI-UHFFFAOYSA-N
XLogP2.26
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(3-methylbutoxymethyl)benzenecarbothioamide
CID 24709954
2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
CID 66276332
5-fluoro-N'-hydroxy-2-(2-propan-2-yloxyethoxymethyl)benzenecarboximidamide
CID 76994345
3-[2-(2-propan-2-yloxyethoxymethyl)phenyl]prop-2-yn-1-ol
CID 54974909
3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide
CID 107116055
2-methyl-N-[2-[2-(2-propan-2-yloxyethoxymethyl)phenyl]ethyl]propan-2-amine
CID 115464581
N'-hydroxy-2-(4-methylpentoxymethyl)benzenecarboximidamide
CID 43128393
5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid
CID 63292747
ethane;3-(2-propan-2-yloxyethoxymethyl)-1H-indole
CID 162382666
2-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 64728595
2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 106447668
2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide
CID 43291145

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yloxyethoxymethyl)benzenecarbothioamide?
The IUPAC name of 2-(2-propan-2-yloxyethoxymethyl)benzenecarbothioamide (CID 24690783) is 2-(2-propan-2-yloxyethoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(2-propan-2-yloxyethoxymethyl)benzenecarbothioamide?
The canonical SMILES for 2-(2-propan-2-yloxyethoxymethyl)benzenecarbothioamide is CC(C)OCCOCc1ccccc1C(N)=S.
What is the InChIKey of 2-(2-propan-2-yloxyethoxymethyl)benzenecarbothioamide?
The InChIKey is KIKZFSOAYADTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10(2)16-8-7-15-9-11-5-3-4-6-12(11)13(14)17/h3-6,10H,7-9H2,1-2H3,(H2,14,17).
What are the key properties of 2-(2-propan-2-yloxyethoxymethyl)benzenecarbothioamide?
2-(2-propan-2-yloxyethoxymethyl)benzenecarbothioamide has a molecular weight of 253.37 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yloxyethoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 24690783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).