2-(4-cyanoanilino)-2-(2-fluoro-3,5-dimethoxyphenyl)ethanethioamide

C17H16FN3O2S — CID 59517201

IUPAC2-(4-cyanoanilino)-2-(2-fluoro-3,5-dimethoxyphenyl)ethanethioamide
SMILESCOc1cc(OC)c(F)c(C(Nc2ccc(C#N)cc2)C(N)=S)c1
InChIInChI=1S/C17H16FN3O2S/c1-22-12-7-13(15(18)14(8-12)23-2)16(17(20)24)21-11-5-3-10(9-19)4-6-11/h3-8,16,21H,1-2H3,(H2,20,24)
InChIKeyHXRKLPGCBPJFCG-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.15
Rot. Bonds6

About 2-(4-cyanoanilino)-2-(2-fluoro-3,5-dimethoxyphenyl)ethanethioamide

2-(4-cyanoanilino)-2-(2-fluoro-3,5-dimethoxyphenyl)ethanethioamide (PubChem CID 59517201) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-(2-fluoro-3,5-dimethoxyphenyl)ethanethioamide.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-(2-fluoro-3,5-dimethoxyphenyl)ethanethioamide
PubChem CID59517201
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name2-(4-cyanoanilino)-2-(2-fluoro-3,5-dimethoxyphenyl)ethanethioamide
SMILESCOc1cc(OC)c(F)c(C(Nc2ccc(C#N)cc2)C(N)=S)c1
InChIInChI=1S/C17H16FN3O2S/c1-22-12-7-13(15(18)14(8-12)23-2)16(17(20)24)21-11-5-3-10(9-19)4-6-11/h3-8,16,21H,1-2H3,(H2,20,24)
InChIKeyHXRKLPGCBPJFCG-UHFFFAOYSA-N
XLogP3.15
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-(2-fluoro-3,5-dimethoxyphenyl)ethanethioamide?
The IUPAC name of 2-(4-cyanoanilino)-2-(2-fluoro-3,5-dimethoxyphenyl)ethanethioamide (CID 59517201) is 2-(4-cyanoanilino)-2-(2-fluoro-3,5-dimethoxyphenyl)ethanethioamide.
What is the SMILES notation for 2-(4-cyanoanilino)-2-(2-fluoro-3,5-dimethoxyphenyl)ethanethioamide?
The canonical SMILES for 2-(4-cyanoanilino)-2-(2-fluoro-3,5-dimethoxyphenyl)ethanethioamide is COc1cc(OC)c(F)c(C(Nc2ccc(C#N)cc2)C(N)=S)c1.
What is the InChIKey of 2-(4-cyanoanilino)-2-(2-fluoro-3,5-dimethoxyphenyl)ethanethioamide?
The InChIKey is HXRKLPGCBPJFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-22-12-7-13(15(18)14(8-12)23-2)16(17(20)24)21-11-5-3-10(9-19)4-6-11/h3-8,16,21H,1-2H3,(H2,20,24).
What are the key properties of 2-(4-cyanoanilino)-2-(2-fluoro-3,5-dimethoxyphenyl)ethanethioamide?
2-(4-cyanoanilino)-2-(2-fluoro-3,5-dimethoxyphenyl)ethanethioamide has a molecular weight of 345.40 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-(2-fluoro-3,5-dimethoxyphenyl)ethanethioamide is sourced from PubChem (CID 59517201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).