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

C15H14F2N2S — CID 81285451

IUPAC4-(N,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide
SMILESCc1ccc(N(C)c2c(F)cc(C(N)=S)cc2F)cc1
InChIInChI=1S/C15H14F2N2S/c1-9-3-5-11(6-4-9)19(2)14-12(16)7-10(15(18)20)8-13(14)17/h3-8H,1-2H3,(H2,18,20)
InChIKeyMBXBXMMRAXSJHG-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.68
Rot. Bonds3

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

4-(N,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide (PubChem CID 81285451) has the molecular formula C15H14F2N2S and a molecular weight of 292.35 g/mol. Its IUPAC name is 4-(N,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(N,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide
PubChem CID81285451
Molecular FormulaC15H14F2N2S
Molecular Weight292.35 g/mol
Exact Mass292.08
IUPAC Name4-(N,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide
SMILESCc1ccc(N(C)c2c(F)cc(C(N)=S)cc2F)cc1
InChIInChI=1S/C15H14F2N2S/c1-9-3-5-11(6-4-9)19(2)14-12(16)7-10(15(18)20)8-13(14)17/h3-8H,1-2H3,(H2,18,20)
InChIKeyMBXBXMMRAXSJHG-UHFFFAOYSA-N
XLogP3.68
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(N,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(N,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-(N,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide (CID 81285451) is 4-(N,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(N,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(N,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide is Cc1ccc(N(C)c2c(F)cc(C(N)=S)cc2F)cc1.
What is the InChIKey of 4-(N,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide?
The InChIKey is MBXBXMMRAXSJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2S/c1-9-3-5-11(6-4-9)19(2)14-12(16)7-10(15(18)20)8-13(14)17/h3-8H,1-2H3,(H2,18,20).
What are the key properties of 4-(N,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide?
4-(N,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide has a molecular weight of 292.35 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81285451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).