4-[(5-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide

C16H16FNO2S — CID 106789221

IUPAC4-[(5-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1cc(COc2cc(F)ccc2C)ccc1C(N)=S
InChIInChI=1S/C16H16FNO2S/c1-10-3-5-12(17)8-14(10)20-9-11-4-6-13(16(18)21)15(7-11)19-2/h3-8H,9H2,1-2H3,(H2,18,21)
InChIKeyOBBMUZBHEIPDRN-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.36
Rot. Bonds5

About 4-[(5-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide

4-[(5-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide (PubChem CID 106789221) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-[(5-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-[(5-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
PubChem CID106789221
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name4-[(5-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1cc(COc2cc(F)ccc2C)ccc1C(N)=S
InChIInChI=1S/C16H16FNO2S/c1-10-3-5-12(17)8-14(10)20-9-11-4-6-13(16(18)21)15(7-11)19-2/h3-8H,9H2,1-2H3,(H2,18,21)
InChIKeyOBBMUZBHEIPDRN-UHFFFAOYSA-N
XLogP3.36
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(4-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789204
4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide
CID 102981850
3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656435
4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789213
4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789188
4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789156
4-(ethoxymethyl)-2-methoxybenzenecarbothioamide
CID 106789106
4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 102981851
2-[4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]ethanamine
CID 102986660
3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656366
4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide
CID 102981854
4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide
CID 114323062

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 4-[(5-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide (CID 106789221) is 4-[(5-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-[(5-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 4-[(5-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide is COc1cc(COc2cc(F)ccc2C)ccc1C(N)=S.
What is the InChIKey of 4-[(5-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide?
The InChIKey is OBBMUZBHEIPDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-10-3-5-12(17)8-14(10)20-9-11-4-6-13(16(18)21)15(7-11)19-2/h3-8H,9H2,1-2H3,(H2,18,21).
What are the key properties of 4-[(5-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide?
4-[(5-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide has a molecular weight of 305.37 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 106789221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).