3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide

C16H16FNO2S — CID 29289431

IUPAC3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(COCCOc2ccccc2)c(F)c1
InChIInChI=1S/C16H16FNO2S/c17-15-10-12(16(18)21)6-7-13(15)11-19-8-9-20-14-4-2-1-3-5-14/h1-7,10H,8-9,11H2,(H2,18,21)
InChIKeySSTVPVBDRGTIHF-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.06
Rot. Bonds7

About 3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide

3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide (PubChem CID 29289431) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide
PubChem CID29289431
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(COCCOc2ccccc2)c(F)c1
InChIInChI=1S/C16H16FNO2S/c17-15-10-12(16(18)21)6-7-13(15)11-19-8-9-20-14-4-2-1-3-5-14/h1-7,10H,8-9,11H2,(H2,18,21)
InChIKeySSTVPVBDRGTIHF-UHFFFAOYSA-N
XLogP3.06
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.06
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

3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24706679
3-fluoro-4-(phenylmethoxymethyl)benzenecarbothioamide
CID 24690791
3-fluoro-4-(propoxymethyl)benzenecarbothioamide
CID 43248082
3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide
CID 106447691
3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide
CID 54936205
3-fluoro-N'-hydroxy-4-(phenoxymethyl)benzenecarboximidamide
CID 24708255
3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
CID 24709272
4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 43554779
4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide
CID 65126216
3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 28520209
3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide
CID 63647473
4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide
CID 24691917

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide (CID 29289431) is 3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide is NC(=S)c1ccc(COCCOc2ccccc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide?
The InChIKey is SSTVPVBDRGTIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c17-15-10-12(16(18)21)6-7-13(15)11-19-8-9-20-14-4-2-1-3-5-14/h1-7,10H,8-9,11H2,(H2,18,21).
What are the key properties of 3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide?
3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide has a molecular weight of 305.37 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 29289431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).