4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide

C15H14F2N2S — CID 107934438

IUPAC4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide
SMILESCc1cc(C)cc(Nc2ccc(C(N)=S)c(F)c2F)c1
InChIInChI=1S/C15H14F2N2S/c1-8-5-9(2)7-10(6-8)19-12-4-3-11(15(18)20)13(16)14(12)17/h3-7,19H,1-2H3,(H2,18,20)
InChIKeyAHYCCKQKVZUKTR-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.96
Rot. Bonds3

About 4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide

4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide (PubChem CID 107934438) has the molecular formula C15H14F2N2S and a molecular weight of 292.35 g/mol. Its IUPAC name is 4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide
PubChem CID107934438
Molecular FormulaC15H14F2N2S
Molecular Weight292.35 g/mol
Exact Mass292.08
IUPAC Name4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide
SMILESCc1cc(C)cc(Nc2ccc(C(N)=S)c(F)c2F)c1
InChIInChI=1S/C15H14F2N2S/c1-8-5-9(2)7-10(6-8)19-12-4-3-11(15(18)20)13(16)14(12)17/h3-7,19H,1-2H3,(H2,18,20)
InChIKeyAHYCCKQKVZUKTR-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-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 79050119
4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934675
4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934419
2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide
CID 107534614
2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide
CID 107574793
3-(3,5-dimethylanilino)pyridine-4-carbothioamide
CID 113269508
4-(2,3-dihydro-1H-inden-5-ylamino)-2,3-difluorobenzenecarbothioamide
CID 107934396
4-(4-chloro-2-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934681
4-amino-2-(3-fluoro-5-methylanilino)benzamide
CID 79048555
3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 82803841
2,3-difluoro-4-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 107935087
4-[(1,3-dimethylpyrazol-4-yl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935318

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide (CID 107934438) is 4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide is Cc1cc(C)cc(Nc2ccc(C(N)=S)c(F)c2F)c1.
What is the InChIKey of 4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide?
The InChIKey is AHYCCKQKVZUKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2S/c1-8-5-9(2)7-10(6-8)19-12-4-3-11(15(18)20)13(16)14(12)17/h3-7,19H,1-2H3,(H2,18,20).
What are the key properties of 4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide?
4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide 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-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 107934438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).