2-(2-butoxyethoxy)benzenecarbothioamide

C13H19NO2S — CID 29001981

IUPAC2-(2-butoxyethoxy)benzenecarbothioamide
SMILESCCCCOCCOc1ccccc1C(N)=S
InChIInChI=1S/C13H19NO2S/c1-2-3-8-15-9-10-16-12-7-5-4-6-11(12)13(14)17/h4-7H,2-3,8-10H2,1H3,(H2,14,17)
InChIKeyHYAJSFMHVBDJCS-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.52
Rot. Bonds8

About 2-(2-butoxyethoxy)benzenecarbothioamide

2-(2-butoxyethoxy)benzenecarbothioamide (PubChem CID 29001981) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(2-butoxyethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-(2-butoxyethoxy)benzenecarbothioamide
PubChem CID29001981
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-(2-butoxyethoxy)benzenecarbothioamide
SMILESCCCCOCCOc1ccccc1C(N)=S
InChIInChI=1S/C13H19NO2S/c1-2-3-8-15-9-10-16-12-7-5-4-6-11(12)13(14)17/h4-7H,2-3,8-10H2,1H3,(H2,14,17)
InChIKeyHYAJSFMHVBDJCS-UHFFFAOYSA-N
XLogP2.52
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.52
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-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936297
2-nonoxybenzenecarbothioamide
CID 43129448
2-hexoxybenzenecarbothioamide
CID 22684505
2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 43291229
2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 106447668
2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide
CID 43291145
1-[2-[2-(2-butoxyethoxy)ethoxy]phenyl]ethanone
CID 43793701
1,2-bis[2-(2-butoxyethoxy)ethoxy]benzene
CID 12693817
1,2-bis[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]benzene
CID 118036044
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43153698
2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20990101

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyethoxy)benzenecarbothioamide?
The IUPAC name of 2-(2-butoxyethoxy)benzenecarbothioamide (CID 29001981) is 2-(2-butoxyethoxy)benzenecarbothioamide.
What is the SMILES notation for 2-(2-butoxyethoxy)benzenecarbothioamide?
The canonical SMILES for 2-(2-butoxyethoxy)benzenecarbothioamide is CCCCOCCOc1ccccc1C(N)=S.
What is the InChIKey of 2-(2-butoxyethoxy)benzenecarbothioamide?
The InChIKey is HYAJSFMHVBDJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-3-8-15-9-10-16-12-7-5-4-6-11(12)13(14)17/h4-7H,2-3,8-10H2,1H3,(H2,14,17).
What are the key properties of 2-(2-butoxyethoxy)benzenecarbothioamide?
2-(2-butoxyethoxy)benzenecarbothioamide has a molecular weight of 253.37 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethoxy)benzenecarbothioamide is sourced from PubChem (CID 29001981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).