2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide

C16H16F2N2S — CID 107934870

IUPAC2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
SMILESCc1cc(C)cc(N(C)c2ccc(C(N)=S)c(F)c2F)c1
InChIInChI=1S/C16H16F2N2S/c1-9-6-10(2)8-11(7-9)20(3)13-5-4-12(16(19)21)14(17)15(13)18/h4-8H,1-3H3,(H2,19,21)
InChIKeyACVZIXFSOYKQSK-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.98
Rot. Bonds3

About 2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide

2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide (PubChem CID 107934870) has the molecular formula C16H16F2N2S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
PubChem CID107934870
Molecular FormulaC16H16F2N2S
Molecular Weight306.38 g/mol
Exact Mass306.10
IUPAC Name2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
SMILESCc1cc(C)cc(N(C)c2ccc(C(N)=S)c(F)c2F)c1
InChIInChI=1S/C16H16F2N2S/c1-9-6-10(2)8-11(7-9)20(3)13-5-4-12(16(19)21)14(17)15(13)18/h4-8H,1-3H3,(H2,19,21)
InChIKeyACVZIXFSOYKQSK-UHFFFAOYSA-N
XLogP3.98
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.98
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-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 107535014
2-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 115368225
4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 114903105
4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934512
4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935277
2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide
CID 107535021
4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934411
4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid
CID 107935659
4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide
CID 107934438
2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide
CID 114230224
5-fluoro-2-(4-hydroxy-N-methylanilino)benzenecarbothioamide
CID 107735399
2,6-dimethyl-4-(N,3,5-trimethylanilino)pyridine-3-carbothioamide
CID 81061181

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide (CID 107934870) is 2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide is Cc1cc(C)cc(N(C)c2ccc(C(N)=S)c(F)c2F)c1.
What is the InChIKey of 2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide?
The InChIKey is ACVZIXFSOYKQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2S/c1-9-6-10(2)8-11(7-9)20(3)13-5-4-12(16(19)21)14(17)15(13)18/h4-8H,1-3H3,(H2,19,21).
What are the key properties of 2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide?
2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide has a molecular weight of 306.38 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide is sourced from PubChem (CID 107934870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).