2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide

C13H15FN2OS — CID 63958382

IUPAC2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide
SMILESCSCCNC(=O)c1ccc(F)cc1C#CCN
InChIInChI=1S/C13H15FN2OS/c1-18-8-7-16-13(17)12-5-4-11(14)9-10(12)3-2-6-15/h4-5,9H,6-8,15H2,1H3,(H,16,17)
InChIKeyBWQNUOROGYKEOY-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.23
Rot. Bonds4

About 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide

2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide (PubChem CID 63958382) has the molecular formula C13H15FN2OS and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide
PubChem CID63958382
Molecular FormulaC13H15FN2OS
Molecular Weight266.34 g/mol
Exact Mass266.09
IUPAC Name2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide
SMILESCSCCNC(=O)c1ccc(F)cc1C#CCN
InChIInChI=1S/C13H15FN2OS/c1-18-8-7-16-13(17)12-5-4-11(14)9-10(12)3-2-6-15/h4-5,9H,6-8,15H2,1H3,(H,16,17)
InChIKeyBWQNUOROGYKEOY-UHFFFAOYSA-N
XLogP1.23
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzamide
CID 63960542
2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzamide
CID 60822238
methyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate
CID 60820642
2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 106406938
2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231306
2-(3-aminoprop-1-ynyl)-N-butan-2-yl-4-fluorobenzamide
CID 60821035
2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(furan-2-yl)ethyl]benzamide
CID 61471024
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-pyrazol-1-ylethyl)benzamide
CID 61461537
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 63961199
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide
CID 83114793
2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide
CID 60822472
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-propylbenzamide
CID 60816255

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide (CID 63958382) is 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide is CSCCNC(=O)c1ccc(F)cc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide?
The InChIKey is BWQNUOROGYKEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2OS/c1-18-8-7-16-13(17)12-5-4-11(14)9-10(12)3-2-6-15/h4-5,9H,6-8,15H2,1H3,(H,16,17).
What are the key properties of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide?
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide has a molecular weight of 266.34 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide is sourced from PubChem (CID 63958382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).