3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide

C14H20FNO2S — CID 106447691

IUPAC3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide
SMILESCC(C)COCCOCc1ccc(C(N)=S)cc1F
InChIInChI=1S/C14H20FNO2S/c1-10(2)8-17-5-6-18-9-12-4-3-11(14(16)19)7-13(12)15/h3-4,7,10H,5-6,8-9H2,1-2H3,(H2,16,19)
InChIKeyKLPNBOIYYXKZIZ-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.65
Rot. Bonds8

About 3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide

3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide (PubChem CID 106447691) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is 3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide
PubChem CID106447691
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC Name3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide
SMILESCC(C)COCCOCc1ccc(C(N)=S)cc1F
InChIInChI=1S/C14H20FNO2S/c1-10(2)8-17-5-6-18-9-12-4-3-11(14(16)19)7-13(12)15/h3-4,7,10H,5-6,8-9H2,1-2H3,(H2,16,19)
InChIKeyKLPNBOIYYXKZIZ-UHFFFAOYSA-N
XLogP2.65
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.65
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-(propoxymethyl)benzenecarbothioamide
CID 43248082
3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide
CID 54936205
3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide
CID 29289431
3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
CID 24709272
3-fluoro-4-(phenylmethoxymethyl)benzenecarbothioamide
CID 24690791
4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107656607
4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide
CID 55232851
4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide
CID 65126216
3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 28520209
3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine
CID 106448594
3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 106447645

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide (CID 106447691) is 3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide is CC(C)COCCOCc1ccc(C(N)=S)cc1F.
What is the InChIKey of 3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide?
The InChIKey is KLPNBOIYYXKZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2S/c1-10(2)8-17-5-6-18-9-12-4-3-11(14(16)19)7-13(12)15/h3-4,7,10H,5-6,8-9H2,1-2H3,(H2,16,19).
What are the key properties of 3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide?
3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide has a molecular weight of 285.38 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide is sourced from PubChem (CID 106447691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).