4-(aminomethyl)-3-fluoro-N-methyl-N-(2-sulfanylethyl)benzamide

C11H15FN2OS — CID 167530331

IUPAC4-(aminomethyl)-3-fluoro-N-methyl-N-(2-sulfanylethyl)benzamide
SMILESCN(CCS)C(=O)c1ccc(CN)c(F)c1
InChIInChI=1S/C11H15FN2OS/c1-14(4-5-16)11(15)8-2-3-9(7-13)10(12)6-8/h2-3,6,16H,4-5,7,13H2,1H3
InChIKeyUNTFUZIKNGPOPF-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.29
Rot. Bonds4

About 4-(aminomethyl)-3-fluoro-N-methyl-N-(2-sulfanylethyl)benzamide

4-(aminomethyl)-3-fluoro-N-methyl-N-(2-sulfanylethyl)benzamide (PubChem CID 167530331) has the molecular formula C11H15FN2OS and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-(aminomethyl)-3-fluoro-N-methyl-N-(2-sulfanylethyl)benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-3-fluoro-N-methyl-N-(2-sulfanylethyl)benzamide
PubChem CID167530331
Molecular FormulaC11H15FN2OS
Molecular Weight242.32 g/mol
Exact Mass242.09
IUPAC Name4-(aminomethyl)-3-fluoro-N-methyl-N-(2-sulfanylethyl)benzamide
SMILESCN(CCS)C(=O)c1ccc(CN)c(F)c1
InChIInChI=1S/C11H15FN2OS/c1-14(4-5-16)11(15)8-2-3-9(7-13)10(12)6-8/h2-3,6,16H,4-5,7,13H2,1H3
InChIKeyUNTFUZIKNGPOPF-UHFFFAOYSA-N
XLogP1.29
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-fluoro-N-methyl-N-(2-sulfanylethyl)benzamide?
The IUPAC name of 4-(aminomethyl)-3-fluoro-N-methyl-N-(2-sulfanylethyl)benzamide (CID 167530331) is 4-(aminomethyl)-3-fluoro-N-methyl-N-(2-sulfanylethyl)benzamide.
What is the SMILES notation for 4-(aminomethyl)-3-fluoro-N-methyl-N-(2-sulfanylethyl)benzamide?
The canonical SMILES for 4-(aminomethyl)-3-fluoro-N-methyl-N-(2-sulfanylethyl)benzamide is CN(CCS)C(=O)c1ccc(CN)c(F)c1.
What is the InChIKey of 4-(aminomethyl)-3-fluoro-N-methyl-N-(2-sulfanylethyl)benzamide?
The InChIKey is UNTFUZIKNGPOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2OS/c1-14(4-5-16)11(15)8-2-3-9(7-13)10(12)6-8/h2-3,6,16H,4-5,7,13H2,1H3.
What are the key properties of 4-(aminomethyl)-3-fluoro-N-methyl-N-(2-sulfanylethyl)benzamide?
4-(aminomethyl)-3-fluoro-N-methyl-N-(2-sulfanylethyl)benzamide has a molecular weight of 242.32 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-fluoro-N-methyl-N-(2-sulfanylethyl)benzamide is sourced from PubChem (CID 167530331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).