2-[4-(2-methoxyethoxymethyl)phenyl]benzenecarbothioamide

C17H19NO2S — CID 29270644

IUPAC2-[4-(2-methoxyethoxymethyl)phenyl]benzenecarbothioamide
SMILESCOCCOCc1ccc(-c2ccccc2C(N)=S)cc1
InChIInChI=1S/C17H19NO2S/c1-19-10-11-20-12-13-6-8-14(9-7-13)15-4-2-3-5-16(15)17(18)21/h2-9H,10-12H2,1H3,(H2,18,21)
InChIKeyNQMKYYJSHIOTPD-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.15
Rot. Bonds7

About 2-[4-(2-methoxyethoxymethyl)phenyl]benzenecarbothioamide

2-[4-(2-methoxyethoxymethyl)phenyl]benzenecarbothioamide (PubChem CID 29270644) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-[4-(2-methoxyethoxymethyl)phenyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[4-(2-methoxyethoxymethyl)phenyl]benzenecarbothioamide
PubChem CID29270644
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2-[4-(2-methoxyethoxymethyl)phenyl]benzenecarbothioamide
SMILESCOCCOCc1ccc(-c2ccccc2C(N)=S)cc1
InChIInChI=1S/C17H19NO2S/c1-19-10-11-20-12-13-6-8-14(9-7-13)15-4-2-3-5-16(15)17(18)21/h2-9H,10-12H2,1H3,(H2,18,21)
InChIKeyNQMKYYJSHIOTPD-UHFFFAOYSA-N
XLogP3.15
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.15
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

4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24697580
4-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide
CID 103402599
2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 43291229
2-[4-(methoxymethyl)phenyl]benzenecarboximidamide
CID 6345491
2-[4-(2-methoxyethyl)phenyl]benzoic acid
CID 61025269
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
2-(2-methoxyethoxy)ethanol;2-phenylmethoxyethanol
CID 138692115
[4-(2-carboxyphenyl)phenyl]methoxy-[5-(2-methoxyethoxy)pentyl]-oxophosphanium
CID 67913207
2-[4-(but-2-enoxymethyl)phenyl]benzoic acid
CID 76983543
2-[4-(but-3-enoxymethyl)phenyl]benzoic acid
CID 63074103
2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936297
N-[(2S,3S)-2-amino-3-methylpentyl]-2-[4-(methoxymethyl)phenyl]benzamide
CID 173464064

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyethoxymethyl)phenyl]benzenecarbothioamide?
The IUPAC name of 2-[4-(2-methoxyethoxymethyl)phenyl]benzenecarbothioamide (CID 29270644) is 2-[4-(2-methoxyethoxymethyl)phenyl]benzenecarbothioamide.
What is the SMILES notation for 2-[4-(2-methoxyethoxymethyl)phenyl]benzenecarbothioamide?
The canonical SMILES for 2-[4-(2-methoxyethoxymethyl)phenyl]benzenecarbothioamide is COCCOCc1ccc(-c2ccccc2C(N)=S)cc1.
What is the InChIKey of 2-[4-(2-methoxyethoxymethyl)phenyl]benzenecarbothioamide?
The InChIKey is NQMKYYJSHIOTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-19-10-11-20-12-13-6-8-14(9-7-13)15-4-2-3-5-16(15)17(18)21/h2-9H,10-12H2,1H3,(H2,18,21).
What are the key properties of 2-[4-(2-methoxyethoxymethyl)phenyl]benzenecarbothioamide?
2-[4-(2-methoxyethoxymethyl)phenyl]benzenecarbothioamide has a molecular weight of 301.41 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethoxymethyl)phenyl]benzenecarbothioamide is sourced from PubChem (CID 29270644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).