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

C16H16FNOS — CID 102981851

IUPAC4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1COc1cc(F)ccc1C
InChIInChI=1S/C16H16FNOS/c1-10-3-6-14(17)8-15(10)19-9-13-5-4-12(16(18)20)7-11(13)2/h3-8H,9H2,1-2H3,(H2,18,20)
InChIKeyXTXHZXPSVOXBCR-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.66
Rot. Bonds4

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

4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide (PubChem CID 102981851) has the molecular formula C16H16FNOS and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide
PubChem CID102981851
Molecular FormulaC16H16FNOS
Molecular Weight289.38 g/mol
Exact Mass289.09
IUPAC Name4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1COc1cc(F)ccc1C
InChIInChI=1S/C16H16FNOS/c1-10-3-6-14(17)8-15(10)19-9-13-5-4-12(16(18)20)7-11(13)2/h3-8H,9H2,1-2H3,(H2,18,20)
InChIKeyXTXHZXPSVOXBCR-UHFFFAOYSA-N
XLogP3.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.66
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-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide
CID 102981854
4-[(2,3-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482203
3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656435
2-[(4-carbamothioyl-2-methylphenyl)methoxy]benzamide
CID 114482179
4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482196
3-chloro-4-[(5-fluoro-2-methylphenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 102982030
4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482204
4-[(2-bromo-5-fluorophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483819
4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 60969992
4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide
CID 102616116
4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide
CID 102981850
4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 29032942

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide (CID 102981851) is 4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1COc1cc(F)ccc1C.
What is the InChIKey of 4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide?
The InChIKey is XTXHZXPSVOXBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS/c1-10-3-6-14(17)8-15(10)19-9-13-5-4-12(16(18)20)7-11(13)2/h3-8H,9H2,1-2H3,(H2,18,20).
What are the key properties of 4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide?
4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide has a molecular weight of 289.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 102981851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).