3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide

C14H20FNO2S — CID 107116055

IUPAC3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide
SMILESCCCCOCCOCc1cccc(C(N)=S)c1F
InChIInChI=1S/C14H20FNO2S/c1-2-3-7-17-8-9-18-10-11-5-4-6-12(13(11)15)14(16)19/h4-6H,2-3,7-10H2,1H3,(H2,16,19)
InChIKeyQSPQHBIFAFVPPY-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.79
Rot. Bonds9

About 3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide

3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide (PubChem CID 107116055) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is 3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide
PubChem CID107116055
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC Name3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide
SMILESCCCCOCCOCc1cccc(C(N)=S)c1F
InChIInChI=1S/C14H20FNO2S/c1-2-3-7-17-8-9-18-10-11-5-4-6-12(13(11)15)14(16)19/h4-6H,2-3,7-10H2,1H3,(H2,16,19)
InChIKeyQSPQHBIFAFVPPY-UHFFFAOYSA-N
XLogP2.79
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.79
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

2-fluoro-3-(heptoxymethyl)benzenecarboximidamide
CID 107118150
3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide
CID 107115991
3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116034
3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
CID 107116172
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981
3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide
CID 107115985
2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide
CID 107535616
3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
CID 107116003
3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115319
4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide
CID 102666550
2-fluoro-3-(2-methoxyethoxymethyl)benzenecarboximidamide
CID 107118124
3-(pentoxymethyl)pyridine-2-carbothioamide
CID 62894304

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide (CID 107116055) is 3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide is CCCCOCCOCc1cccc(C(N)=S)c1F.
What is the InChIKey of 3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide?
The InChIKey is QSPQHBIFAFVPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2S/c1-2-3-7-17-8-9-18-10-11-5-4-6-12(13(11)15)14(16)19/h4-6H,2-3,7-10H2,1H3,(H2,16,19).
What are the key properties of 3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide?
3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide has a molecular weight of 285.38 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107116055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).