5-[2-(2,4-dimethylanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazole-2-thione

C16H13F2N3OS — CID 142007081

IUPAC5-[2-(2,4-dimethylanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(Nc2c(-c3n[nH]c(=S)o3)ccc(F)c2F)c(C)c1
InChIInChI=1S/C16H13F2N3OS/c1-8-3-6-12(9(2)7-8)19-14-10(4-5-11(17)13(14)18)15-20-21-16(23)22-15/h3-7,19H,1-2H3,(H,21,23)
InChIKeyNFZFAWHKRCTGJB-UHFFFAOYSA-N
MW333.36 g/mol
LogP5.04
Rot. Bonds3

About 5-[2-(2,4-dimethylanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazole-2-thione

5-[2-(2,4-dimethylanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 142007081) has the molecular formula C16H13F2N3OS and a molecular weight of 333.36 g/mol. Its IUPAC name is 5-[2-(2,4-dimethylanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(2,4-dimethylanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID142007081
Molecular FormulaC16H13F2N3OS
Molecular Weight333.36 g/mol
Exact Mass333.07
IUPAC Name5-[2-(2,4-dimethylanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(Nc2c(-c3n[nH]c(=S)o3)ccc(F)c2F)c(C)c1
InChIInChI=1S/C16H13F2N3OS/c1-8-3-6-12(9(2)7-8)19-14-10(4-5-11(17)13(14)18)15-20-21-16(23)22-15/h3-7,19H,1-2H3,(H,21,23)
InChIKeyNFZFAWHKRCTGJB-UHFFFAOYSA-N
XLogP5.04
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.36
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2,4,5-trifluoro-3-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione
CID 88612004
N-(2,4-dimethylphenyl)-2,3-difluoro-4,6-dimethylaniline
CID 18337061
5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-thiadiazol-2-one
CID 18614560
2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(1H-1,2,4-triazol-5-yl)aniline
CID 141030563
(2,3,4,5,6-pentafluorophenyl) 2-(2,4-dimethylanilino)-3,4-difluorobenzoate
CID 142108958
N-(4-ethyl-2-fluorophenyl)-2,3-difluoro-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 59981008
N-[2-(2,4-dimethylanilino)-3,4-difluorophenyl]cyclohexanesulfonamide
CID 143758056
2,3-difluoro-4-(4-iodo-2-methylanilino)-N,N-dimethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide
CID 18614601
5-(3-chloro-4-fluorophenyl)-3H-1,3,4-oxadiazole-2-thione
CID 82878925
5-[6-(2,4-dimethylanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-1,3,4-oxadiazol-2-amine
CID 142991697
4-N-(2,4-dimethylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112928010
3,4,6-trifluoro-2-N-(2-fluoro-4-methylphenyl)-1-N-methylbenzene-1,2-diamine
CID 143758150

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-dimethylanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[2-(2,4-dimethylanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazole-2-thione (CID 142007081) is 5-[2-(2,4-dimethylanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[2-(2,4-dimethylanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[2-(2,4-dimethylanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazole-2-thione is Cc1ccc(Nc2c(-c3n[nH]c(=S)o3)ccc(F)c2F)c(C)c1.
What is the InChIKey of 5-[2-(2,4-dimethylanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is NFZFAWHKRCTGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3OS/c1-8-3-6-12(9(2)7-8)19-14-10(4-5-11(17)13(14)18)15-20-21-16(23)22-15/h3-7,19H,1-2H3,(H,21,23).
What are the key properties of 5-[2-(2,4-dimethylanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazole-2-thione?
5-[2-(2,4-dimethylanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 333.36 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-dimethylanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 142007081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).