3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide

C14H12FNOS — CID 43658009

IUPAC3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide
SMILESCc1ccc(Oc2ccc(C(N)=S)cc2F)cc1
InChIInChI=1S/C14H12FNOS/c1-9-2-5-11(6-3-9)17-13-7-4-10(14(16)18)8-12(13)15/h2-8H,1H3,(H2,16,18)
InChIKeyLSROCOVEHKAZGQ-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.56
Rot. Bonds3

About 3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide

3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide (PubChem CID 43658009) has the molecular formula C14H12FNOS and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide
PubChem CID43658009
Molecular FormulaC14H12FNOS
Molecular Weight261.32 g/mol
Exact Mass261.06
IUPAC Name3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide
SMILESCc1ccc(Oc2ccc(C(N)=S)cc2F)cc1
InChIInChI=1S/C14H12FNOS/c1-9-2-5-11(6-3-9)17-13-7-4-10(14(16)18)8-12(13)15/h2-8H,1H3,(H2,16,18)
InChIKeyLSROCOVEHKAZGQ-UHFFFAOYSA-N
XLogP3.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.56
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-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide
CID 107664887
4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 82717287
3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide
CID 43658038
3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide
CID 43658041
3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide
CID 63087309
4-(2,4-difluorophenoxy)-2-methylbenzenecarbothioamide
CID 81277855
4-(2,5-difluorophenoxy)benzenecarbothioamide
CID 63269381
4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide
CID 43658043
3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide
CID 43658061
3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide
CID 107665785
3-fluoro-4-(4-hydroxyphenoxy)benzamide
CID 60870089
3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide
CID 55256885

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide (CID 43658009) is 3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide is Cc1ccc(Oc2ccc(C(N)=S)cc2F)cc1.
What is the InChIKey of 3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide?
The InChIKey is LSROCOVEHKAZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNOS/c1-9-2-5-11(6-3-9)17-13-7-4-10(14(16)18)8-12(13)15/h2-8H,1H3,(H2,16,18).
What are the key properties of 3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide?
3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide has a molecular weight of 261.32 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 43658009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).