3-fluoro-4-[2-hydroxyethyl(2-methoxyethyl)amino]benzenecarbothioamide

C12H17FN2O2S — CID 113467773

IUPAC3-fluoro-4-[2-hydroxyethyl(2-methoxyethyl)amino]benzenecarbothioamide
SMILESCOCCN(CCO)c1ccc(C(N)=S)cc1F
InChIInChI=1S/C12H17FN2O2S/c1-17-7-5-15(4-6-16)11-3-2-9(12(14)18)8-10(11)13/h2-3,8,16H,4-7H2,1H3,(H2,14,18)
InChIKeyXHRRDTVGLOIGPO-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.90
Rot. Bonds7

About 3-fluoro-4-[2-hydroxyethyl(2-methoxyethyl)amino]benzenecarbothioamide

3-fluoro-4-[2-hydroxyethyl(2-methoxyethyl)amino]benzenecarbothioamide (PubChem CID 113467773) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-fluoro-4-[2-hydroxyethyl(2-methoxyethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[2-hydroxyethyl(2-methoxyethyl)amino]benzenecarbothioamide
PubChem CID113467773
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name3-fluoro-4-[2-hydroxyethyl(2-methoxyethyl)amino]benzenecarbothioamide
SMILESCOCCN(CCO)c1ccc(C(N)=S)cc1F
InChIInChI=1S/C12H17FN2O2S/c1-17-7-5-15(4-6-16)11-3-2-9(12(14)18)8-10(11)13/h2-3,8,16H,4-7H2,1H3,(H2,14,18)
InChIKeyXHRRDTVGLOIGPO-UHFFFAOYSA-N
XLogP0.90
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-hydroxyethyl(2-methoxyethyl)amino]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[2-hydroxyethyl(2-methoxyethyl)amino]benzenecarbothioamide (CID 113467773) is 3-fluoro-4-[2-hydroxyethyl(2-methoxyethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[2-hydroxyethyl(2-methoxyethyl)amino]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[2-hydroxyethyl(2-methoxyethyl)amino]benzenecarbothioamide is COCCN(CCO)c1ccc(C(N)=S)cc1F.
What is the InChIKey of 3-fluoro-4-[2-hydroxyethyl(2-methoxyethyl)amino]benzenecarbothioamide?
The InChIKey is XHRRDTVGLOIGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-17-7-5-15(4-6-16)11-3-2-9(12(14)18)8-10(11)13/h2-3,8,16H,4-7H2,1H3,(H2,14,18).
What are the key properties of 3-fluoro-4-[2-hydroxyethyl(2-methoxyethyl)amino]benzenecarbothioamide?
3-fluoro-4-[2-hydroxyethyl(2-methoxyethyl)amino]benzenecarbothioamide has a molecular weight of 272.34 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-hydroxyethyl(2-methoxyethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 113467773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).