3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide

C15H14FNOS — CID 107656435

IUPAC3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1OCc1cccc(F)c1
InChIInChI=1S/C15H14FNOS/c1-10-5-6-12(15(17)19)8-14(10)18-9-11-3-2-4-13(16)7-11/h2-8H,9H2,1H3,(H2,17,19)
InChIKeyWWBXLHOEBCAEAV-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.35
Rot. Bonds4

About 3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide

3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide (PubChem CID 107656435) has the molecular formula C15H14FNOS and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide
PubChem CID107656435
Molecular FormulaC15H14FNOS
Molecular Weight275.35 g/mol
Exact Mass275.08
IUPAC Name3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1OCc1cccc(F)c1
InChIInChI=1S/C15H14FNOS/c1-10-5-6-12(15(17)19)8-14(10)18-9-11-3-2-4-13(16)7-11/h2-8H,9H2,1H3,(H2,17,19)
InChIKeyWWBXLHOEBCAEAV-UHFFFAOYSA-N
XLogP3.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 102981851
4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide
CID 102981854
4-bromo-2-[(3-fluorophenyl)methoxy]-1-methylbenzene
CID 107284187
3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656586
4-[(5-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789221
3-[(3-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760064
3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656366
3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide
CID 24694639
4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide
CID 107656356
4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide
CID 102981850
3-[(2-fluorophenoxy)methyl]benzenecarbothioamide
CID 24707271
4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide
CID 114323062

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide?
The IUPAC name of 3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide (CID 107656435) is 3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide.
What is the SMILES notation for 3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide?
The canonical SMILES for 3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide is Cc1ccc(C(N)=S)cc1OCc1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide?
The InChIKey is WWBXLHOEBCAEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNOS/c1-10-5-6-12(15(17)19)8-14(10)18-9-11-3-2-4-13(16)7-11/h2-8H,9H2,1H3,(H2,17,19).
What are the key properties of 3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide?
3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide has a molecular weight of 275.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide is sourced from PubChem (CID 107656435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).