4-(2,6-difluoro-3-methylanilino)-2-fluorobenzenecarbothioamide

C14H11F3N2S — CID 82818840

IUPAC4-(2,6-difluoro-3-methylanilino)-2-fluorobenzenecarbothioamide
SMILESCc1ccc(F)c(Nc2ccc(C(N)=S)c(F)c2)c1F
InChIInChI=1S/C14H11F3N2S/c1-7-2-5-10(15)13(12(7)17)19-8-3-4-9(14(18)20)11(16)6-8/h2-6,19H,1H3,(H2,18,20)
InChIKeyNTJDDBFZNGZMGH-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.79
Rot. Bonds3

About 4-(2,6-difluoro-3-methylanilino)-2-fluorobenzenecarbothioamide

4-(2,6-difluoro-3-methylanilino)-2-fluorobenzenecarbothioamide (PubChem CID 82818840) has the molecular formula C14H11F3N2S and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-(2,6-difluoro-3-methylanilino)-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,6-difluoro-3-methylanilino)-2-fluorobenzenecarbothioamide
PubChem CID82818840
Molecular FormulaC14H11F3N2S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name4-(2,6-difluoro-3-methylanilino)-2-fluorobenzenecarbothioamide
SMILESCc1ccc(F)c(Nc2ccc(C(N)=S)c(F)c2)c1F
InChIInChI=1S/C14H11F3N2S/c1-7-2-5-10(15)13(12(7)17)19-8-3-4-9(14(18)20)11(16)6-8/h2-6,19H,1H3,(H2,18,20)
InChIKeyNTJDDBFZNGZMGH-UHFFFAOYSA-N
XLogP3.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide
CID 82818839
4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 115367816
2-(2,6-difluoro-3-methylanilino)-6-methylpyridine-3-carbothioamide
CID 82818032
5-(2,6-difluoro-3-methylanilino)pyridine-2-carbothioamide
CID 82818596
2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide
CID 115368090
4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 83087566
4-N-(2,6-difluoro-3-methylphenyl)benzene-1,4-diamine
CID 82816183
4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide
CID 107635562
4-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide
CID 81286157
4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide
CID 115367799
4-(2-fluoroanilino)-2-methylbenzenecarbothioamide
CID 81279277
4-(5-bromo-2,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 102853938

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluoro-3-methylanilino)-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-(2,6-difluoro-3-methylanilino)-2-fluorobenzenecarbothioamide (CID 82818840) is 4-(2,6-difluoro-3-methylanilino)-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2,6-difluoro-3-methylanilino)-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(2,6-difluoro-3-methylanilino)-2-fluorobenzenecarbothioamide is Cc1ccc(F)c(Nc2ccc(C(N)=S)c(F)c2)c1F.
What is the InChIKey of 4-(2,6-difluoro-3-methylanilino)-2-fluorobenzenecarbothioamide?
The InChIKey is NTJDDBFZNGZMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2S/c1-7-2-5-10(15)13(12(7)17)19-8-3-4-9(14(18)20)11(16)6-8/h2-6,19H,1H3,(H2,18,20).
What are the key properties of 4-(2,6-difluoro-3-methylanilino)-2-fluorobenzenecarbothioamide?
4-(2,6-difluoro-3-methylanilino)-2-fluorobenzenecarbothioamide has a molecular weight of 296.32 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluoro-3-methylanilino)-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 82818840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).