2-[2-(difluoromethoxy)anilino]-5-methylbenzenecarbothioamide

C15H14F2N2OS — CID 107928513

IUPAC2-[2-(difluoromethoxy)anilino]-5-methylbenzenecarbothioamide
SMILESCc1ccc(Nc2ccccc2OC(F)F)c(C(N)=S)c1
InChIInChI=1S/C15H14F2N2OS/c1-9-6-7-11(10(8-9)14(18)21)19-12-4-2-3-5-13(12)20-15(16)17/h2-8,15,19H,1H3,(H2,18,21)
InChIKeyWFXWVKBXCNKEPL-UHFFFAOYSA-N
MW308.35 g/mol
LogP3.97
Rot. Bonds5

About 2-[2-(difluoromethoxy)anilino]-5-methylbenzenecarbothioamide

2-[2-(difluoromethoxy)anilino]-5-methylbenzenecarbothioamide (PubChem CID 107928513) has the molecular formula C15H14F2N2OS and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)anilino]-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)anilino]-5-methylbenzenecarbothioamide
PubChem CID107928513
Molecular FormulaC15H14F2N2OS
Molecular Weight308.35 g/mol
Exact Mass308.08
IUPAC Name2-[2-(difluoromethoxy)anilino]-5-methylbenzenecarbothioamide
SMILESCc1ccc(Nc2ccccc2OC(F)F)c(C(N)=S)c1
InChIInChI=1S/C15H14F2N2OS/c1-9-6-7-11(10(8-9)14(18)21)19-12-4-2-3-5-13(12)20-15(16)17/h2-8,15,19H,1H3,(H2,18,21)
InChIKeyWFXWVKBXCNKEPL-UHFFFAOYSA-N
XLogP3.97
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-(4-propan-2-yloxyanilino)benzenecarbothioamide
CID 107928500
1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea
CID 2205575
5-chloro-2-(2-fluoro-4-methylanilino)benzenecarbothioamide
CID 63518880
N-[2-(2-carbamothioyl-4-methylphenoxy)phenyl]acetamide
CID 107929518
2-[2-(difluoromethylsulfanyl)anilino]-4-methylbenzenecarbothioamide
CID 63519733
2-(2,6-dichloroanilino)-5-methylbenzenecarbothioamide
CID 107929067
2-chloro-1-N-[2-(difluoromethoxy)phenyl]benzene-1,4-diamine
CID 43329050
2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide
CID 107929400
N-[2-(difluoromethoxy)phenyl]-2-fluoro-5-methylbenzenesulfonamide
CID 60532633
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771224
4-methyl-2-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644930
5-chloro-2-(2-fluoro-5-methylanilino)benzenecarbothioamide
CID 55224997

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)anilino]-5-methylbenzenecarbothioamide?
The IUPAC name of 2-[2-(difluoromethoxy)anilino]-5-methylbenzenecarbothioamide (CID 107928513) is 2-[2-(difluoromethoxy)anilino]-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[2-(difluoromethoxy)anilino]-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-[2-(difluoromethoxy)anilino]-5-methylbenzenecarbothioamide is Cc1ccc(Nc2ccccc2OC(F)F)c(C(N)=S)c1.
What is the InChIKey of 2-[2-(difluoromethoxy)anilino]-5-methylbenzenecarbothioamide?
The InChIKey is WFXWVKBXCNKEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2OS/c1-9-6-7-11(10(8-9)14(18)21)19-12-4-2-3-5-13(12)20-15(16)17/h2-8,15,19H,1H3,(H2,18,21).
What are the key properties of 2-[2-(difluoromethoxy)anilino]-5-methylbenzenecarbothioamide?
2-[2-(difluoromethoxy)anilino]-5-methylbenzenecarbothioamide has a molecular weight of 308.35 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)anilino]-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107928513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).