3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide

C17H18FNOS — CID 107665785

IUPAC3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide
SMILESCc1cc(C)c(COc2ccc(C(N)=S)cc2F)c(C)c1
InChIInChI=1S/C17H18FNOS/c1-10-6-11(2)14(12(3)7-10)9-20-16-5-4-13(17(19)21)8-15(16)18/h4-8H,9H2,1-3H3,(H2,19,21)
InChIKeyUOMBDKSLDNTDGC-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.96
Rot. Bonds4

About 3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide

3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide (PubChem CID 107665785) has the molecular formula C17H18FNOS and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide
PubChem CID107665785
Molecular FormulaC17H18FNOS
Molecular Weight303.40 g/mol
Exact Mass303.11
IUPAC Name3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide
SMILESCc1cc(C)c(COc2ccc(C(N)=S)cc2F)c(C)c1
InChIInChI=1S/C17H18FNOS/c1-10-6-11(2)14(12(3)7-10)9-20-16-5-4-13(17(19)21)8-15(16)18/h4-8H,9H2,1-3H3,(H2,19,21)
InChIKeyUOMBDKSLDNTDGC-UHFFFAOYSA-N
XLogP3.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.96
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

methyl 2-(4-carbamothioyl-2-fluorophenoxy)acetate
CID 107665927
4-[(2,6-dimethylphenyl)methoxy]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107666471
4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 29032942
4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide
CID 61102663
4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide
CID 115505528
4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 43658000
3-fluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenecarbothioamide
CID 107665921
4-[(2-bromo-4-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 28549214
3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide
CID 43658009
3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561789
4-[(3-bromothiophen-2-yl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665954
4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665739

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide (CID 107665785) is 3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide is Cc1cc(C)c(COc2ccc(C(N)=S)cc2F)c(C)c1.
What is the InChIKey of 3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide?
The InChIKey is UOMBDKSLDNTDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNOS/c1-10-6-11(2)14(12(3)7-10)9-20-16-5-4-13(17(19)21)8-15(16)18/h4-8H,9H2,1-3H3,(H2,19,21).
What are the key properties of 3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide?
3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide has a molecular weight of 303.40 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 107665785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).