4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide

C15H13F2NOS — CID 102981854

IUPAC4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide
SMILESCc1ccc(F)cc1OCc1cc(C(N)=S)ccc1F
InChIInChI=1S/C15H13F2NOS/c1-9-2-4-12(16)7-14(9)19-8-11-6-10(15(18)20)3-5-13(11)17/h2-7H,8H2,1H3,(H2,18,20)
InChIKeyJRLSUNXFTNBUAR-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.49
Rot. Bonds4

About 4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide

4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide (PubChem CID 102981854) has the molecular formula C15H13F2NOS and a molecular weight of 293.34 g/mol. Its IUPAC name is 4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide
PubChem CID102981854
Molecular FormulaC15H13F2NOS
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide
SMILESCc1ccc(F)cc1OCc1cc(C(N)=S)ccc1F
InChIInChI=1S/C15H13F2NOS/c1-9-2-4-12(16)7-14(9)19-8-11-6-10(15(18)20)3-5-13(11)17/h2-7H,8H2,1H3,(H2,18,20)
InChIKeyJRLSUNXFTNBUAR-UHFFFAOYSA-N
XLogP3.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.49
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
3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656435
4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide
CID 28552040
4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 29032942
4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 60969992
4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide
CID 102981850
4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide
CID 102616116
3-chloro-4-[(5-fluoro-2-methylphenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 102982030
3-(5-fluoro-2-methylphenoxy)propanethioamide
CID 102981847
2-[2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]ethanamine
CID 102986586
3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656586
3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 102616119

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide (CID 102981854) is 4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide is Cc1ccc(F)cc1OCc1cc(C(N)=S)ccc1F.
What is the InChIKey of 4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide?
The InChIKey is JRLSUNXFTNBUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NOS/c1-9-2-4-12(16)7-14(9)19-8-11-6-10(15(18)20)3-5-13(11)17/h2-7H,8H2,1H3,(H2,18,20).
What are the key properties of 4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide?
4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide has a molecular weight of 293.34 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide is sourced from PubChem (CID 102981854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).