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

C16H16FNO2S — CID 28555463

IUPAC4-fluoro-3-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
SMILESCOc1ccc(COCc2cc(C(N)=S)ccc2F)cc1
InChIInChI=1S/C16H16FNO2S/c1-19-14-5-2-11(3-6-14)9-20-10-13-8-12(16(18)21)4-7-15(13)17/h2-8H,9-10H2,1H3,(H2,18,21)
InChIKeyMCTUEYORKJGTHI-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.19
Rot. Bonds6

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

4-fluoro-3-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide (PubChem CID 28555463) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-fluoro-3-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
PubChem CID28555463
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name4-fluoro-3-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
SMILESCOc1ccc(COCc2cc(C(N)=S)ccc2F)cc1
InChIInChI=1S/C16H16FNO2S/c1-19-14-5-2-11(3-6-14)9-20-10-13-8-12(16(18)21)4-7-15(13)17/h2-8H,9-10H2,1H3,(H2,18,21)
InChIKeyMCTUEYORKJGTHI-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

3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 28520209
4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide
CID 24691917
4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide
CID 65126216
4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide
CID 55232851
4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide
CID 106665750
1-fluoro-2-[(4-methoxyphenyl)methoxymethyl]benzene
CID 145304623
3-fluoro-4-(phenylmethoxymethyl)benzenecarbothioamide
CID 24690791
3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656366
N'-hydroxy-4-[(4-methoxyphenyl)methoxymethyl]benzenecarboximidamide
CID 43196897
3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 24701742
3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24706679
4-[(4-methoxyphenyl)methoxymethyl]-3-methylbenzenecarboximidamide
CID 114483735

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide (CID 28555463) is 4-fluoro-3-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide is COc1ccc(COCc2cc(C(N)=S)ccc2F)cc1.
What is the InChIKey of 4-fluoro-3-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide?
The InChIKey is MCTUEYORKJGTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-19-14-5-2-11(3-6-14)9-20-10-13-8-12(16(18)21)4-7-15(13)17/h2-8H,9-10H2,1H3,(H2,18,21).
What are the key properties of 4-fluoro-3-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide?
4-fluoro-3-[(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 4-fluoro-3-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide is sourced from PubChem (CID 28555463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).