4-(4-aminophenyl)sulfanyl-N-methylbutanamide

C11H16N2OS — CID 63890787

IUPAC4-(4-aminophenyl)sulfanyl-N-methylbutanamide
SMILESCNC(=O)CCCSc1ccc(N)cc1
InChIInChI=1S/C11H16N2OS/c1-13-11(14)3-2-8-15-10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H,13,14)
InChIKeyNBHCOAKDLCHELI-UHFFFAOYSA-N
MW224.33 g/mol
LogP1.89
Rot. Bonds5

About 4-(4-aminophenyl)sulfanyl-N-methylbutanamide

4-(4-aminophenyl)sulfanyl-N-methylbutanamide (PubChem CID 63890787) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-N-methylbutanamide.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfanyl-N-methylbutanamide
PubChem CID63890787
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name4-(4-aminophenyl)sulfanyl-N-methylbutanamide
SMILESCNC(=O)CCCSc1ccc(N)cc1
InChIInChI=1S/C11H16N2OS/c1-13-11(14)3-2-8-15-10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H,13,14)
InChIKeyNBHCOAKDLCHELI-UHFFFAOYSA-N
XLogP1.89
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-amino-3-pyridinyl)sulfanyl]-N-methylbutanamide
CID 63891001
methyl 7-(4-aminophenyl)sulfanylheptanoate
CID 118515669
3-(4-hydroxyphenyl)sulfanyl-N-methylpropanamide
CID 18983747
3-(4-aminophenyl)sulfanylpropanehydrazide
CID 63580911
3-(4-aminophenyl)sulfanyl-N-ethylpropanamide
CID 62324245
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
4-[3-(hydroxymethyl)phenyl]sulfanyl-N-methylbutanamide
CID 66349537
3-(4-aminophenyl)sulfanylpropan-1-ol
CID 43299111
4-(4-fluorophenyl)sulfanylbutanehydrazide
CID 63580028
4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide
CID 63891216
N-(4-aminophenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 28555537
4-[3-(ethylaminomethyl)phenyl]sulfanyl-N-methylbutanamide
CID 66349601

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfanyl-N-methylbutanamide?
The IUPAC name of 4-(4-aminophenyl)sulfanyl-N-methylbutanamide (CID 63890787) is 4-(4-aminophenyl)sulfanyl-N-methylbutanamide.
What is the SMILES notation for 4-(4-aminophenyl)sulfanyl-N-methylbutanamide?
The canonical SMILES for 4-(4-aminophenyl)sulfanyl-N-methylbutanamide is CNC(=O)CCCSc1ccc(N)cc1.
What is the InChIKey of 4-(4-aminophenyl)sulfanyl-N-methylbutanamide?
The InChIKey is NBHCOAKDLCHELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-13-11(14)3-2-8-15-10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H,13,14).
What are the key properties of 4-(4-aminophenyl)sulfanyl-N-methylbutanamide?
4-(4-aminophenyl)sulfanyl-N-methylbutanamide has a molecular weight of 224.33 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)sulfanyl-N-methylbutanamide is sourced from PubChem (CID 63890787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).