2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide

C11H11FN2OS — CID 79141742

IUPAC2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSc1ccc(N)c(F)c1
InChIInChI=1S/C11H11FN2OS/c1-2-5-14-11(15)7-16-8-3-4-10(13)9(12)6-8/h1,3-4,6H,5,7,13H2,(H,14,15)
InChIKeyVNLXUZAZOCMXBS-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.25
Rot. Bonds4

About 2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide

2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide (PubChem CID 79141742) has the molecular formula C11H11FN2OS and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide
PubChem CID79141742
Molecular FormulaC11H11FN2OS
Molecular Weight238.29 g/mol
Exact Mass238.06
IUPAC Name2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSc1ccc(N)c(F)c1
InChIInChI=1S/C11H11FN2OS/c1-2-5-14-11(15)7-16-8-3-4-10(13)9(12)6-8/h1,3-4,6H,5,7,13H2,(H,14,15)
InChIKeyVNLXUZAZOCMXBS-UHFFFAOYSA-N
XLogP1.25
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide
CID 79141366
2-(4-amino-3-fluorophenyl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 79140915
2-(3,4-dimethylphenyl)sulfanyl-N-prop-2-ynylacetamide
CID 26579620
2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 79527889
2-(4-bromophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 26570912
2-phenylsulfanyl-N-prop-2-ynylacetamide
CID 78792428
2-[3-(aminomethyl)phenyl]sulfanyl-N-prop-2-ynylacetamide
CID 66353280
4-amino-3-fluoro-N-prop-2-ynylbenzamide
CID 62678151
2-(3-bromophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 78924791
2-(4-amino-3-fluorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 79130783
2-(4-amino-3-fluorophenyl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 79130934
2-(4-amino-3-fluorophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 79129889

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide?
The IUPAC name of 2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide (CID 79141742) is 2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide is C#CCNC(=O)CSc1ccc(N)c(F)c1.
What is the InChIKey of 2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide?
The InChIKey is VNLXUZAZOCMXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2OS/c1-2-5-14-11(15)7-16-8-3-4-10(13)9(12)6-8/h1,3-4,6H,5,7,13H2,(H,14,15).
What are the key properties of 2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide?
2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide has a molecular weight of 238.29 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide is sourced from PubChem (CID 79141742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).