3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide

C16H16FNO2S — CID 28520209

IUPAC3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
SMILESCOc1ccc(COCc2ccc(C(N)=S)cc2F)cc1
InChIInChI=1S/C16H16FNO2S/c1-19-14-6-2-11(3-7-14)9-20-10-13-5-4-12(16(18)21)8-15(13)17/h2-8H,9-10H2,1H3,(H2,18,21)
InChIKeySTQCDJFJCXXRAV-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.19
Rot. Bonds6

About 3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide

3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide (PubChem CID 28520209) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
PubChem CID28520209
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
SMILESCOc1ccc(COCc2ccc(C(N)=S)cc2F)cc1
InChIInChI=1S/C16H16FNO2S/c1-19-14-6-2-11(3-7-14)9-20-10-13-5-4-12(16(18)21)8-15(13)17/h2-8H,9-10H2,1H3,(H2,18,21)
InChIKeySTQCDJFJCXXRAV-UHFFFAOYSA-N
XLogP3.19
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.19
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-fluoro-3-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 28555463
4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide
CID 65126216
3-fluoro-4-(phenylmethoxymethyl)benzenecarbothioamide
CID 24690791
3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24706679
3-fluoro-4-(propoxymethyl)benzenecarbothioamide
CID 43248082
3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide
CID 54936205
3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
CID 24709272
1-fluoro-2-[(4-methoxyphenyl)methoxymethyl]benzene
CID 145304623
4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide
CID 24691917
4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 43554779
3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide
CID 106447691
3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656366

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide (CID 28520209) is 3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide is COc1ccc(COCc2ccc(C(N)=S)cc2F)cc1.
What is the InChIKey of 3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide?
The InChIKey is STQCDJFJCXXRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-19-14-6-2-11(3-7-14)9-20-10-13-5-4-12(16(18)21)8-15(13)17/h2-8H,9-10H2,1H3,(H2,18,21).
What are the key properties of 3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide?
3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide has a molecular weight of 305.37 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide is sourced from PubChem (CID 28520209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).