2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide

C12H17FN2OS — CID 79141366

IUPAC2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CSc1ccc(N)c(F)c1
InChIInChI=1S/C12H17FN2OS/c1-12(2,3)15-11(16)7-17-8-4-5-10(14)9(13)6-8/h4-6H,7,14H2,1-3H3,(H,15,16)
InChIKeyWSGRZLDJACYLTA-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.41
Rot. Bonds3

About 2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide

2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide (PubChem CID 79141366) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide.

Molecular Properties

Compound Name2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide
PubChem CID79141366
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC Name2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CSc1ccc(N)c(F)c1
InChIInChI=1S/C12H17FN2OS/c1-12(2,3)15-11(16)7-17-8-4-5-10(14)9(13)6-8/h4-6H,7,14H2,1-3H3,(H,15,16)
InChIKeyWSGRZLDJACYLTA-UHFFFAOYSA-N
XLogP2.41
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-3-fluorophenyl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 79140915
2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 79141742
2-(2-amino-5-fluorophenyl)sulfanyl-N-tert-butylacetamide
CID 79148601
2-(2-amino-5-methylphenyl)sulfanyl-N-tert-butylacetamide
CID 79142290
N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 60666996
4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline
CID 79140918
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
2-[(4-amino-3-fluorophenyl)sulfanylmethyl]prop-2-enoic acid
CID 79140636
butyl 2-(4-amino-3-fluorophenyl)sulfanylacetate
CID 79141628
2-[[2-(4-amino-3-fluorophenyl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 79130151
2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid
CID 43618993

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide?
The IUPAC name of 2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide (CID 79141366) is 2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide.
What is the SMILES notation for 2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide?
The canonical SMILES for 2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide is CC(C)(C)NC(=O)CSc1ccc(N)c(F)c1.
What is the InChIKey of 2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide?
The InChIKey is WSGRZLDJACYLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2OS/c1-12(2,3)15-11(16)7-17-8-4-5-10(14)9(13)6-8/h4-6H,7,14H2,1-3H3,(H,15,16).
What are the key properties of 2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide?
2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide has a molecular weight of 256.35 g/mol, XLogP of 2.41, 3 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-tert-butylacetamide is sourced from PubChem (CID 79141366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).