4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide

C16H16F2N2S — CID 81286027

IUPAC4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide
SMILESCCc1ccccc1CNc1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C16H16F2N2S/c1-2-10-5-3-4-6-11(10)9-20-15-13(17)7-12(16(19)21)8-14(15)18/h3-8,20H,2,9H2,1H3,(H2,19,21)
InChIKeyZHIVTFPTOPFQGJ-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.77
Rot. Bonds5

About 4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide

4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide (PubChem CID 81286027) has the molecular formula C16H16F2N2S and a molecular weight of 306.38 g/mol. Its IUPAC name is 4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide
PubChem CID81286027
Molecular FormulaC16H16F2N2S
Molecular Weight306.38 g/mol
Exact Mass306.10
IUPAC Name4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide
SMILESCCc1ccccc1CNc1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C16H16F2N2S/c1-2-10-5-3-4-6-11(10)9-20-15-13(17)7-12(16(19)21)8-14(15)18/h3-8,20H,2,9H2,1H3,(H2,19,21)
InChIKeyZHIVTFPTOPFQGJ-UHFFFAOYSA-N
XLogP3.77
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.77
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

3,5-difluoro-4-[(3-methoxyphenyl)methylamino]benzenecarbothioamide
CID 81285851
2-(4-carbamothioyl-2,6-difluoroanilino)-N-ethylacetamide
CID 81286351
2-[(2-ethylphenyl)methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107547600
3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid
CID 62391430
N-[(2-ethylphenyl)methyl]-2-fluoro-5-methylaniline
CID 63422344
N-[(2-ethylphenyl)methyl]-2-fluoro-4-methylaniline
CID 63422204
4-[(4,5-dimethylthiophen-2-yl)methylamino]-3,5-difluorobenzenecarbothioamide
CID 81286853
N-[(2-ethylphenyl)methyl]-3,4,5-trifluoroaniline
CID 55118736
2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide
CID 81286543
3,5-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 81286272
3,5-difluoro-4-[(2-methoxyphenyl)methylamino]benzoic acid
CID 63183498
4-[2-(ethylsulfamoyl)ethylamino]-3,5-difluorobenzenecarbothioamide
CID 106339319

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide (CID 81286027) is 4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide is CCc1ccccc1CNc1c(F)cc(C(N)=S)cc1F.
What is the InChIKey of 4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide?
The InChIKey is ZHIVTFPTOPFQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2S/c1-2-10-5-3-4-6-11(10)9-20-15-13(17)7-12(16(19)21)8-14(15)18/h3-8,20H,2,9H2,1H3,(H2,19,21).
What are the key properties of 4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide?
4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide has a molecular weight of 306.38 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81286027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).