2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide

C16H17NO2S — CID 20990101

IUPAC2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
SMILESCc1ccc(OCCOc2ccccc2C(N)=S)cc1
InChIInChI=1S/C16H17NO2S/c1-12-6-8-13(9-7-12)18-10-11-19-15-5-3-2-4-14(15)16(17)20/h2-9H,10-11H2,1H3,(H2,17,20)
InChIKeyGDXQXBFLQIWQBB-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.09
Rot. Bonds6

About 2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide

2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 20990101) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
PubChem CID20990101
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
SMILESCc1ccc(OCCOc2ccccc2C(N)=S)cc1
InChIInChI=1S/C16H17NO2S/c1-12-6-8-13(9-7-12)18-10-11-19-15-5-3-2-4-14(15)16(17)20/h2-9H,10-11H2,1H3,(H2,17,20)
InChIKeyGDXQXBFLQIWQBB-UHFFFAOYSA-N
XLogP3.09
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.09
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-(4-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 22682040
4-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 22685383
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
2-[2-(3,4-difluorophenoxy)ethoxy]benzenecarbothioamide
CID 43554771
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981
2-[2-(4-methylphenoxy)ethoxy]aniline
CID 23010232
2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 43291229
2-nonoxybenzenecarbothioamide
CID 43129448
2-hexoxybenzenecarbothioamide
CID 22684505
2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 63216877
4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide
CID 114903631
2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 106447668

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide (CID 20990101) is 2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide is Cc1ccc(OCCOc2ccccc2C(N)=S)cc1.
What is the InChIKey of 2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is GDXQXBFLQIWQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-12-6-8-13(9-7-12)18-10-11-19-15-5-3-2-4-14(15)16(17)20/h2-9H,10-11H2,1H3,(H2,17,20).
What are the key properties of 2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide?
2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 287.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 20990101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).