2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide

C16H17NO3S — CID 22683395

IUPAC2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
SMILESCOc1ccccc1OCCOc1ccccc1C(N)=S
InChIInChI=1S/C16H17NO3S/c1-18-14-8-4-5-9-15(14)20-11-10-19-13-7-3-2-6-12(13)16(17)21/h2-9H,10-11H2,1H3,(H2,17,21)
InChIKeyYAPMURSRKVUXGV-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.79
Rot. Bonds7

About 2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide

2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 22683395) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
PubChem CID22683395
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
SMILESCOc1ccccc1OCCOc1ccccc1C(N)=S
InChIInChI=1S/C16H17NO3S/c1-18-14-8-4-5-9-15(14)20-11-10-19-13-7-3-2-6-12(13)16(17)21/h2-9H,10-11H2,1H3,(H2,17,21)
InChIKeyYAPMURSRKVUXGV-UHFFFAOYSA-N
XLogP2.79
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.79
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-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936297
2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 106447668
2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20990101
2-nonoxybenzenecarbothioamide
CID 43129448
2-hexoxybenzenecarbothioamide
CID 22684505
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981
2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 22682040
methyl 4-(2-carbamothioylphenoxy)butanoate
CID 43378023
2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide
CID 43291145
2-(3-ethylsulfonylpropoxy)benzenecarbothioamide
CID 65092803
2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 63216877

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide (CID 22683395) is 2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide is COc1ccccc1OCCOc1ccccc1C(N)=S.
What is the InChIKey of 2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is YAPMURSRKVUXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-18-14-8-4-5-9-15(14)20-11-10-19-13-7-3-2-6-12(13)16(17)21/h2-9H,10-11H2,1H3,(H2,17,21).
What are the key properties of 2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide?
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 303.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 22683395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).