5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide

C13H18FNO2S — CID 106447630

IUPAC5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
SMILESCC(C)COCCOc1ccc(F)cc1C(N)=S
InChIInChI=1S/C13H18FNO2S/c1-9(2)8-16-5-6-17-12-4-3-10(14)7-11(12)13(15)18/h3-4,7,9H,5-6,8H2,1-2H3,(H2,15,18)
InChIKeyYEXMNEPFQRHGNT-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.51
Rot. Bonds7

About 5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide

5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide (PubChem CID 106447630) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
PubChem CID106447630
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
SMILESCC(C)COCCOc1ccc(F)cc1C(N)=S
InChIInChI=1S/C13H18FNO2S/c1-9(2)8-16-5-6-17-12-4-3-10(14)7-11(12)13(15)18/h3-4,7,9H,5-6,8H2,1-2H3,(H2,15,18)
InChIKeyYEXMNEPFQRHGNT-UHFFFAOYSA-N
XLogP2.51
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.51
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-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 106447668
5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 104561810
5-fluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561759
2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107535729
5-fluoro-2-propoxybenzenecarbothioamide
CID 63673082
4-fluoro-2-[2-(2-methylpropoxy)ethoxy]aniline
CID 106446718
1-[5-fluoro-2-[2-(2-methylpropoxy)ethoxy]phenyl]propan-2-amine
CID 107700851
3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 106447645
4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107656607
2-(2-cyclopropylethoxy)-5-fluorobenzenecarbothioamide
CID 106201683
2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide
CID 43291145
2-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107278452

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide (CID 106447630) is 5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide is CC(C)COCCOc1ccc(F)cc1C(N)=S.
What is the InChIKey of 5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide?
The InChIKey is YEXMNEPFQRHGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-9(2)8-16-5-6-17-12-4-3-10(14)7-11(12)13(15)18/h3-4,7,9H,5-6,8H2,1-2H3,(H2,15,18).
What are the key properties of 5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide?
5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide has a molecular weight of 271.36 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 106447630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).