2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide

C13H19NO3S — CID 54936297

IUPAC2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
SMILESCOCCCOCCOc1ccccc1C(N)=S
InChIInChI=1S/C13H19NO3S/c1-15-7-4-8-16-9-10-17-12-6-3-2-5-11(12)13(14)18/h2-3,5-6H,4,7-10H2,1H3,(H2,14,18)
InChIKeyAQOBUTAKOKSJHW-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.75
Rot. Bonds9

About 2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide

2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide (PubChem CID 54936297) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
PubChem CID54936297
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
SMILESCOCCCOCCOc1ccccc1C(N)=S
InChIInChI=1S/C13H19NO3S/c1-15-7-4-8-16-9-10-17-12-6-3-2-5-11(12)13(14)18/h2-3,5-6H,4,7-10H2,1H3,(H2,14,18)
InChIKeyAQOBUTAKOKSJHW-UHFFFAOYSA-N
XLogP1.75
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.75
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

2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 43291229
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981
5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177687
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177666
2-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbothioamide
CID 103177659
2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 106447668
2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide
CID 43291145
2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177656
2-[2-(3-methoxypropoxy)ethoxy]aniline
CID 60918283
2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 107535726
5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 104561810

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide (CID 54936297) is 2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide is COCCCOCCOc1ccccc1C(N)=S.
What is the InChIKey of 2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
The InChIKey is AQOBUTAKOKSJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-15-7-4-8-16-9-10-17-12-6-3-2-5-11(12)13(14)18/h2-3,5-6H,4,7-10H2,1H3,(H2,14,18).
What are the key properties of 2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide has a molecular weight of 269.37 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 54936297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).