2-[(2-chloro-4-methylphenyl)methoxy]-6-fluorobenzenecarbothioamide

C15H13ClFNOS — CID 106863550

IUPAC2-[(2-chloro-4-methylphenyl)methoxy]-6-fluorobenzenecarbothioamide
SMILESCc1ccc(COc2cccc(F)c2C(N)=S)c(Cl)c1
InChIInChI=1S/C15H13ClFNOS/c1-9-5-6-10(11(16)7-9)8-19-13-4-2-3-12(17)14(13)15(18)20/h2-7H,8H2,1H3,(H2,18,20)
InChIKeyDCCQJKXSNABSRG-UHFFFAOYSA-N
MW309.79 g/mol
LogP4.00
Rot. Bonds4

About 2-[(2-chloro-4-methylphenyl)methoxy]-6-fluorobenzenecarbothioamide

2-[(2-chloro-4-methylphenyl)methoxy]-6-fluorobenzenecarbothioamide (PubChem CID 106863550) has the molecular formula C15H13ClFNOS and a molecular weight of 309.79 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenyl)methoxy]-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenyl)methoxy]-6-fluorobenzenecarbothioamide
PubChem CID106863550
Molecular FormulaC15H13ClFNOS
Molecular Weight309.79 g/mol
Exact Mass309.04
IUPAC Name2-[(2-chloro-4-methylphenyl)methoxy]-6-fluorobenzenecarbothioamide
SMILESCc1ccc(COc2cccc(F)c2C(N)=S)c(Cl)c1
InChIInChI=1S/C15H13ClFNOS/c1-9-5-6-10(11(16)7-9)8-19-13-4-2-3-12(17)14(13)15(18)20/h2-7H,8H2,1H3,(H2,18,20)
InChIKeyDCCQJKXSNABSRG-UHFFFAOYSA-N
XLogP4.00
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 54.00
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

2-[(2-chloro-4-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide
CID 43609343
2-[(3-chloro-2-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide
CID 102855950
2-chloro-6-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 63937150
2-[(2-chloro-4-fluorophenyl)methoxy]-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 43609277
[2-[(2-chloro-4-methylphenyl)methoxy]-3-fluorophenyl]methanol
CID 106864412
2-chloro-6-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 62496881
2-chloro-6-[(4-chloro-3-fluorophenyl)methoxy]benzenecarbothioamide
CID 107881174
1-[(2-chloro-4-methylphenyl)methoxy]naphthalene
CID 106870276
2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
CID 55108152
3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116075
2-[(2-chloro-4-methylphenoxy)methyl]benzenecarbothioamide
CID 55104289
3-chloro-4-[(2-fluoro-5-methylphenoxy)methyl]benzamide
CID 102670681

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenyl)methoxy]-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(2-chloro-4-methylphenyl)methoxy]-6-fluorobenzenecarbothioamide (CID 106863550) is 2-[(2-chloro-4-methylphenyl)methoxy]-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(2-chloro-4-methylphenyl)methoxy]-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(2-chloro-4-methylphenyl)methoxy]-6-fluorobenzenecarbothioamide is Cc1ccc(COc2cccc(F)c2C(N)=S)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methylphenyl)methoxy]-6-fluorobenzenecarbothioamide?
The InChIKey is DCCQJKXSNABSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNOS/c1-9-5-6-10(11(16)7-9)8-19-13-4-2-3-12(17)14(13)15(18)20/h2-7H,8H2,1H3,(H2,18,20).
What are the key properties of 2-[(2-chloro-4-methylphenyl)methoxy]-6-fluorobenzenecarbothioamide?
2-[(2-chloro-4-methylphenyl)methoxy]-6-fluorobenzenecarbothioamide has a molecular weight of 309.79 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylphenyl)methoxy]-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 106863550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).