4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide

C13H19FN2OS — CID 113487487

IUPAC4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide
SMILESCSCCCCNCc1cc(C(N)=O)ccc1F
InChIInChI=1S/C13H19FN2OS/c1-18-7-3-2-6-16-9-11-8-10(13(15)17)4-5-12(11)14/h4-5,8,16H,2-3,6-7,9H2,1H3,(H2,15,17)
InChIKeyDJUXVPVBFSLSGS-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.16
Rot. Bonds8

About 4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide

4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide (PubChem CID 113487487) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide
PubChem CID113487487
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide
SMILESCSCCCCNCc1cc(C(N)=O)ccc1F
InChIInChI=1S/C13H19FN2OS/c1-18-7-3-2-6-16-9-11-8-10(13(15)17)4-5-12(11)14/h4-5,8,16H,2-3,6-7,9H2,1H3,(H2,15,17)
InChIKeyDJUXVPVBFSLSGS-UHFFFAOYSA-N
XLogP2.16
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid
CID 107453302
4-fluoro-3-[(3-hydroxypropylamino)methyl]benzamide
CID 43499997
4-fluoro-3-[(4-hydroxypentylamino)methyl]benzamide
CID 106131097
N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115762453
4-fluoro-3-[[3-(methanesulfonamido)propylamino]methyl]benzamide
CID 106336500
4-[(4-methylsulfanylbutylamino)methyl]benzamide
CID 113239088
N-[(5-chloro-2-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923290
4-fluoro-3-[(2-methoxyethylamino)methyl]benzamide
CID 28565646
4-fluoro-3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzamide
CID 106309827
3-[(3-methylsulfanylpropylamino)methyl]benzamide
CID 43426792
3-[(2,3-dimethylbutylamino)methyl]-4-fluorobenzamide
CID 64570943
4-(4-methylsulfanylbutylamino)benzamide
CID 103087176

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide?
The IUPAC name of 4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide (CID 113487487) is 4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide.
What is the SMILES notation for 4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide?
The canonical SMILES for 4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide is CSCCCCNCc1cc(C(N)=O)ccc1F.
What is the InChIKey of 4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide?
The InChIKey is DJUXVPVBFSLSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-18-7-3-2-6-16-9-11-8-10(13(15)17)4-5-12(11)14/h4-5,8,16H,2-3,6-7,9H2,1H3,(H2,15,17).
What are the key properties of 4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide?
4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide has a molecular weight of 270.37 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide is sourced from PubChem (CID 113487487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).