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

C12H15FN2OS — CID 106425062

IUPAC3-amino-5-fluoro-N-(2-prop-2-enylsulfanylethyl)benzamide
SMILESC=CCSCCNC(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C12H15FN2OS/c1-2-4-17-5-3-15-12(16)9-6-10(13)8-11(14)7-9/h2,6-8H,1,3-5,14H2,(H,15,16)
InChIKeyIRQLVVNNFLYKBH-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.06
Rot. Bonds6

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

3-amino-5-fluoro-N-(2-prop-2-enylsulfanylethyl)benzamide (PubChem CID 106425062) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-amino-5-fluoro-N-(2-prop-2-enylsulfanylethyl)benzamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N-(2-prop-2-enylsulfanylethyl)benzamide
PubChem CID106425062
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC Name3-amino-5-fluoro-N-(2-prop-2-enylsulfanylethyl)benzamide
SMILESC=CCSCCNC(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C12H15FN2OS/c1-2-4-17-5-3-15-12(16)9-6-10(13)8-11(14)7-9/h2,6-8H,1,3-5,14H2,(H,15,16)
InChIKeyIRQLVVNNFLYKBH-UHFFFAOYSA-N
XLogP2.06
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.06
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'}

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Related Compounds

3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 114187122
5-amino-2-chloro-N-(2-prop-2-enylsulfanylethyl)pyridine-3-carboxamide
CID 106425075
4-amino-2-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425113
3-bromo-N-(2-prop-2-enylsulfanylethyl)-5-sulfamoylbenzamide
CID 106432212
3,4-dihydroxy-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 103956768
5-amino-2,4-dimethyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425136
5-amino-2-(dimethylamino)-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425099
3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-5-fluorobenzamide
CID 83108641
N-(2-prop-2-enylsulfanylethyl)-3-sulfanylbenzamide
CID 106433477
3-hydroxy-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 113358445
3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767454
3-amino-5-fluoro-N-(2-methylprop-2-enyl)benzamide
CID 114614947

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-N-(2-prop-2-enylsulfanylethyl)benzamide?
The IUPAC name of 3-amino-5-fluoro-N-(2-prop-2-enylsulfanylethyl)benzamide (CID 106425062) is 3-amino-5-fluoro-N-(2-prop-2-enylsulfanylethyl)benzamide.
What is the SMILES notation for 3-amino-5-fluoro-N-(2-prop-2-enylsulfanylethyl)benzamide?
The canonical SMILES for 3-amino-5-fluoro-N-(2-prop-2-enylsulfanylethyl)benzamide is C=CCSCCNC(=O)c1cc(N)cc(F)c1.
What is the InChIKey of 3-amino-5-fluoro-N-(2-prop-2-enylsulfanylethyl)benzamide?
The InChIKey is IRQLVVNNFLYKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c1-2-4-17-5-3-15-12(16)9-6-10(13)8-11(14)7-9/h2,6-8H,1,3-5,14H2,(H,15,16).
What are the key properties of 3-amino-5-fluoro-N-(2-prop-2-enylsulfanylethyl)benzamide?
3-amino-5-fluoro-N-(2-prop-2-enylsulfanylethyl)benzamide has a molecular weight of 254.33 g/mol, XLogP of 2.06, 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-N-(2-prop-2-enylsulfanylethyl)benzamide is sourced from PubChem (CID 106425062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).