3-[(4-azidophenyl)disulfanyl]-2-methylpropanamide

C10H12N4OS2 — CID 21126296

IUPAC3-[(4-azidophenyl)disulfanyl]-2-methylpropanamide
SMILESCC(CSSc1ccc(N=[N+]=[N-])cc1)C(N)=O
InChIInChI=1S/C10H12N4OS2/c1-7(10(11)15)6-16-17-9-4-2-8(3-5-9)13-14-12/h2-5,7H,6H2,1H3,(H2,11,15)
InChIKeyHJRYBBLQBPYNED-UHFFFAOYSA-N
MW268.37 g/mol
LogP3.49
Rot. Bonds6

About 3-[(4-azidophenyl)disulfanyl]-2-methylpropanamide

3-[(4-azidophenyl)disulfanyl]-2-methylpropanamide (PubChem CID 21126296) has the molecular formula C10H12N4OS2 and a molecular weight of 268.37 g/mol. Its IUPAC name is 3-[(4-azidophenyl)disulfanyl]-2-methylpropanamide.

Molecular Properties

Compound Name3-[(4-azidophenyl)disulfanyl]-2-methylpropanamide
PubChem CID21126296
Molecular FormulaC10H12N4OS2
Molecular Weight268.37 g/mol
Exact Mass268.05
IUPAC Name3-[(4-azidophenyl)disulfanyl]-2-methylpropanamide
SMILESCC(CSSc1ccc(N=[N+]=[N-])cc1)C(N)=O
InChIInChI=1S/C10H12N4OS2/c1-7(10(11)15)6-16-17-9-4-2-8(3-5-9)13-14-12/h2-5,7H,6H2,1H3,(H2,11,15)
InChIKeyHJRYBBLQBPYNED-UHFFFAOYSA-N
XLogP3.49
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate
CID 135064135
N-(4-azidophenyl)-2-methylbutanamide
CID 58616737
methyl 3-[(4-azidophenyl)disulfanyl]iminopropanoate
CID 141242919
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[(4-azidophenyl)disulfanyl]propanoate
CID 122459592
3-[(4-azidophenyl)disulfanyl]-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid
CID 54545211
(2-hydroxy-3-methoxypropyl) 4-azidobenzoate
CID 168800402
pentyl 4-azidobenzoate
CID 141242648
2-(4-azidoanilino)propanoic acid
CID 90146242
decyl 4-azidobenzoate
CID 141242646
(4-azidophenyl)methyl N-(4-fluorophenyl)sulfanylcarbamate
CID 155004586
(2R)-2-methyl-3-methylsulfanylpropanamide
CID 118633949
N-(4-azidophenyl)acetamide
CID 4315161

Frequently Asked Questions

What is the IUPAC name of 3-[(4-azidophenyl)disulfanyl]-2-methylpropanamide?
The IUPAC name of 3-[(4-azidophenyl)disulfanyl]-2-methylpropanamide (CID 21126296) is 3-[(4-azidophenyl)disulfanyl]-2-methylpropanamide.
What is the SMILES notation for 3-[(4-azidophenyl)disulfanyl]-2-methylpropanamide?
The canonical SMILES for 3-[(4-azidophenyl)disulfanyl]-2-methylpropanamide is CC(CSSc1ccc(N=[N+]=[N-])cc1)C(N)=O.
What is the InChIKey of 3-[(4-azidophenyl)disulfanyl]-2-methylpropanamide?
The InChIKey is HJRYBBLQBPYNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS2/c1-7(10(11)15)6-16-17-9-4-2-8(3-5-9)13-14-12/h2-5,7H,6H2,1H3,(H2,11,15).
What are the key properties of 3-[(4-azidophenyl)disulfanyl]-2-methylpropanamide?
3-[(4-azidophenyl)disulfanyl]-2-methylpropanamide has a molecular weight of 268.37 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-azidophenyl)disulfanyl]-2-methylpropanamide is sourced from PubChem (CID 21126296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).