3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide

C15H14FNOS2 — CID 63647473

IUPAC3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide
SMILESCSc1ccccc1OCc1ccc(C(N)=S)cc1F
InChIInChI=1S/C15H14FNOS2/c1-20-14-5-3-2-4-13(14)18-9-11-7-6-10(15(17)19)8-12(11)16/h2-8H,9H2,1H3,(H2,17,19)
InChIKeyBASGYOCBFUMORD-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.76
Rot. Bonds5

About 3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide

3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide (PubChem CID 63647473) has the molecular formula C15H14FNOS2 and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide
PubChem CID63647473
Molecular FormulaC15H14FNOS2
Molecular Weight307.42 g/mol
Exact Mass307.05
IUPAC Name3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide
SMILESCSc1ccccc1OCc1ccc(C(N)=S)cc1F
InChIInChI=1S/C15H14FNOS2/c1-20-14-5-3-2-4-13(14)18-9-11-7-6-10(15(17)19)8-12(11)16/h2-8H,9H2,1H3,(H2,17,19)
InChIKeyBASGYOCBFUMORD-UHFFFAOYSA-N
XLogP3.76
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.76
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-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 60969992
4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 29032942
4-[(2-bromo-4-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 28549214
3-fluoro-4-[(2-hydroxyphenoxy)methyl]benzamide
CID 43326327
4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide
CID 63647307
3-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide
CID 63647649
4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 43554779
3-fluoro-4-(phenylmethoxymethyl)benzenecarbothioamide
CID 24690791
4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 43658000
3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 61389088
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 63879167
3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide
CID 29289431

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide (CID 63647473) is 3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide is CSc1ccccc1OCc1ccc(C(N)=S)cc1F.
What is the InChIKey of 3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide?
The InChIKey is BASGYOCBFUMORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNOS2/c1-20-14-5-3-2-4-13(14)18-9-11-7-6-10(15(17)19)8-12(11)16/h2-8H,9H2,1H3,(H2,17,19).
What are the key properties of 3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide?
3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide has a molecular weight of 307.42 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide is sourced from PubChem (CID 63647473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).