4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide

C10H12FNO2S — CID 80693896

IUPAC4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1OCCF
InChIInChI=1S/C10H12FNO2S/c1-13-9-6-7(10(12)15)2-3-8(9)14-5-4-11/h2-3,6H,4-5H2,1H3,(H2,12,15)
InChIKeyWDVNXRKPEOCULE-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.68
Rot. Bonds5

About 4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide

4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide (PubChem CID 80693896) has the molecular formula C10H12FNO2S and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide
PubChem CID80693896
Molecular FormulaC10H12FNO2S
Molecular Weight229.28 g/mol
Exact Mass229.06
IUPAC Name4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1OCCF
InChIInChI=1S/C10H12FNO2S/c1-13-9-6-7(10(12)15)2-3-8(9)14-5-4-11/h2-3,6H,4-5H2,1H3,(H2,12,15)
InChIKeyWDVNXRKPEOCULE-UHFFFAOYSA-N
XLogP1.68
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide
CID 107703833
4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide
CID 79355160
4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide
CID 22681311
4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide
CID 65092857
3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide
CID 63191504
methyl 4-(2-fluoroethoxy)-3-methoxybenzoate
CID 90061966
3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide
CID 22685297
3-methoxy-4-phenylmethoxybenzenecarbothioamide
CID 7745260
4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20987436
4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20984249
4-(3-fluoropropoxy)-3-methoxybenzenecarboximidamide
CID 81106848
4-(2-hydroxyethoxy)-3-methylbenzenecarbothioamide
CID 60928966

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide?
The IUPAC name of 4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide (CID 80693896) is 4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide?
The canonical SMILES for 4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide is COc1cc(C(N)=S)ccc1OCCF.
What is the InChIKey of 4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide?
The InChIKey is WDVNXRKPEOCULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2S/c1-13-9-6-7(10(12)15)2-3-8(9)14-5-4-11/h2-3,6H,4-5H2,1H3,(H2,12,15).
What are the key properties of 4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide?
4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide has a molecular weight of 229.28 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide is sourced from PubChem (CID 80693896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).