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

C15H14F2N2S — CID 82818839

IUPAC4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide
SMILESCc1cc(Nc2c(F)ccc(C)c2F)ccc1C(N)=S
InChIInChI=1S/C15H14F2N2S/c1-8-3-6-12(16)14(13(8)17)19-10-4-5-11(15(18)20)9(2)7-10/h3-7,19H,1-2H3,(H2,18,20)
InChIKeyLDWFRKBIDWHXMF-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.96
Rot. Bonds3

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

4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide (PubChem CID 82818839) has the molecular formula C15H14F2N2S and a molecular weight of 292.35 g/mol. Its IUPAC name is 4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide
PubChem CID82818839
Molecular FormulaC15H14F2N2S
Molecular Weight292.35 g/mol
Exact Mass292.08
IUPAC Name4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide
SMILESCc1cc(Nc2c(F)ccc(C)c2F)ccc1C(N)=S
InChIInChI=1S/C15H14F2N2S/c1-8-3-6-12(16)14(13(8)17)19-10-4-5-11(15(18)20)9(2)7-10/h3-7,19H,1-2H3,(H2,18,20)
InChIKeyLDWFRKBIDWHXMF-UHFFFAOYSA-N
XLogP3.96
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.96
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-fluorobenzenecarbothioamide
CID 82818840
4-(2-fluoroanilino)-2-methylbenzenecarbothioamide
CID 81279277
2-(2,6-difluoro-3-methylanilino)-6-methylpyridine-3-carbothioamide
CID 82818032
5-(2,6-difluoro-3-methylanilino)pyridine-2-carbothioamide
CID 82818596
4-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide
CID 81286157
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide
CID 114254846
4-(4-carbamothioyl-3-methylanilino)benzamide
CID 81279521
2-methyl-4-(3-methylanilino)benzenecarbothioamide
CID 81279626
4-N-(2,6-difluoro-3-methylphenyl)benzene-1,4-diamine
CID 82816183
2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide
CID 107534614
2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644943

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide?
The IUPAC name of 4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide (CID 82818839) is 4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide is Cc1cc(Nc2c(F)ccc(C)c2F)ccc1C(N)=S.
What is the InChIKey of 4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide?
The InChIKey is LDWFRKBIDWHXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2S/c1-8-3-6-12(16)14(13(8)17)19-10-4-5-11(15(18)20)9(2)7-10/h3-7,19H,1-2H3,(H2,18,20).
What are the key properties of 4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide?
4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide has a molecular weight of 292.35 g/mol, XLogP of 3.96, 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-methylbenzenecarbothioamide is sourced from PubChem (CID 82818839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).