2-(2-amino-4-fluorophenyl)sulfanyl-N,N-dibutylacetamide

C16H25FN2OS — CID 43304140

IUPAC2-(2-amino-4-fluorophenyl)sulfanyl-N,N-dibutylacetamide
SMILESCCCCN(CCCC)C(=O)CSc1ccc(F)cc1N
InChIInChI=1S/C16H25FN2OS/c1-3-5-9-19(10-6-4-2)16(20)12-21-15-8-7-13(17)11-14(15)18/h7-8,11H,3-6,9-10,12,18H2,1-2H3
InChIKeyOELOOJJPODCXRP-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.93
Rot. Bonds9

About 2-(2-amino-4-fluorophenyl)sulfanyl-N,N-dibutylacetamide

2-(2-amino-4-fluorophenyl)sulfanyl-N,N-dibutylacetamide (PubChem CID 43304140) has the molecular formula C16H25FN2OS and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-(2-amino-4-fluorophenyl)sulfanyl-N,N-dibutylacetamide.

Molecular Properties

Compound Name2-(2-amino-4-fluorophenyl)sulfanyl-N,N-dibutylacetamide
PubChem CID43304140
Molecular FormulaC16H25FN2OS
Molecular Weight312.45 g/mol
Exact Mass312.17
IUPAC Name2-(2-amino-4-fluorophenyl)sulfanyl-N,N-dibutylacetamide
SMILESCCCCN(CCCC)C(=O)CSc1ccc(F)cc1N
InChIInChI=1S/C16H25FN2OS/c1-3-5-9-19(10-6-4-2)16(20)12-21-15-8-7-13(17)11-14(15)18/h7-8,11H,3-6,9-10,12,18H2,1-2H3
InChIKeyOELOOJJPODCXRP-UHFFFAOYSA-N
XLogP3.93
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-fluorophenyl)sulfanyl-N,N-dibutylacetamide?
The IUPAC name of 2-(2-amino-4-fluorophenyl)sulfanyl-N,N-dibutylacetamide (CID 43304140) is 2-(2-amino-4-fluorophenyl)sulfanyl-N,N-dibutylacetamide.
What is the SMILES notation for 2-(2-amino-4-fluorophenyl)sulfanyl-N,N-dibutylacetamide?
The canonical SMILES for 2-(2-amino-4-fluorophenyl)sulfanyl-N,N-dibutylacetamide is CCCCN(CCCC)C(=O)CSc1ccc(F)cc1N.
What is the InChIKey of 2-(2-amino-4-fluorophenyl)sulfanyl-N,N-dibutylacetamide?
The InChIKey is OELOOJJPODCXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2OS/c1-3-5-9-19(10-6-4-2)16(20)12-21-15-8-7-13(17)11-14(15)18/h7-8,11H,3-6,9-10,12,18H2,1-2H3.
What are the key properties of 2-(2-amino-4-fluorophenyl)sulfanyl-N,N-dibutylacetamide?
2-(2-amino-4-fluorophenyl)sulfanyl-N,N-dibutylacetamide has a molecular weight of 312.45 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-fluorophenyl)sulfanyl-N,N-dibutylacetamide is sourced from PubChem (CID 43304140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).