3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide

C13H17FN2OS — CID 114187122

IUPAC3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
SMILESC=CCSCCNC(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C13H17FN2OS/c1-3-5-18-6-4-16-13(17)10-7-11(14)9(2)12(15)8-10/h3,7-8H,1,4-6,15H2,2H3,(H,16,17)
InChIKeyAGIJIYFMGGXPAX-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.37
Rot. Bonds6

About 3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide

3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide (PubChem CID 114187122) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide.

Molecular Properties

Compound Name3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
PubChem CID114187122
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
SMILESC=CCSCCNC(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C13H17FN2OS/c1-3-5-18-6-4-16-13(17)10-7-11(14)9(2)12(15)8-10/h3,7-8H,1,4-6,15H2,2H3,(H,16,17)
InChIKeyAGIJIYFMGGXPAX-UHFFFAOYSA-N
XLogP2.37
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

3-amino-5-fluoro-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425062
3-amino-5-fluoro-4-methyl-N-propylbenzamide
CID 60861174
3-amino-5-fluoro-4-methyl-N-(2-phenylsulfanylethyl)benzamide
CID 61117318
5-amino-2,4-dimethyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425136
3-amino-5-fluoro-4-methyl-N-octylbenzamide
CID 115565945
3-amino-5-fluoro-N-hexyl-4-methylbenzamide
CID 61111175
3-hydroxy-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 113358445
3-amino-N-[3-(dimethylamino)-3-oxopropyl]-5-fluoro-4-methylbenzamide
CID 61103510
3-amino-N-[2-(diethylamino)ethyl]-5-fluoro-4-methylbenzamide
CID 60860849
3-amino-5-fluoro-4-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 60861030
3-amino-5-fluoro-4-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 115597811
2-amino-6-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425056

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide?
The IUPAC name of 3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide (CID 114187122) is 3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide.
What is the SMILES notation for 3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide?
The canonical SMILES for 3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide is C=CCSCCNC(=O)c1cc(N)c(C)c(F)c1.
What is the InChIKey of 3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide?
The InChIKey is AGIJIYFMGGXPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-3-5-18-6-4-16-13(17)10-7-11(14)9(2)12(15)8-10/h3,7-8H,1,4-6,15H2,2H3,(H,16,17).
What are the key properties of 3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide?
3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide has a molecular weight of 268.36 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide is sourced from PubChem (CID 114187122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).