2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide

C9H16N4OS — CID 107781855

IUPAC2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide
SMILESCC(N)(CCCSc1ncc[nH]1)C(N)=O
InChIInChI=1S/C9H16N4OS/c1-9(11,7(10)14)3-2-6-15-8-12-4-5-13-8/h4-5H,2-3,6,11H2,1H3,(H2,10,14)(H,12,13)
InChIKeyNVPLIKICTXIJQX-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.48
Rot. Bonds6

About 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide

2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide (PubChem CID 107781855) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide.

Molecular Properties

Compound Name2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide
PubChem CID107781855
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide
SMILESCC(N)(CCCSc1ncc[nH]1)C(N)=O
InChIInChI=1S/C9H16N4OS/c1-9(11,7(10)14)3-2-6-15-8-12-4-5-13-8/h4-5H,2-3,6,11H2,1H3,(H2,10,14)(H,12,13)
InChIKeyNVPLIKICTXIJQX-UHFFFAOYSA-N
XLogP0.48
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide?
The IUPAC name of 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide (CID 107781855) is 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide.
What is the SMILES notation for 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide?
The canonical SMILES for 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide is CC(N)(CCCSc1ncc[nH]1)C(N)=O.
What is the InChIKey of 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide?
The InChIKey is NVPLIKICTXIJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-9(11,7(10)14)3-2-6-15-8-12-4-5-13-8/h4-5H,2-3,6,11H2,1H3,(H2,10,14)(H,12,13).
What are the key properties of 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide?
2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide has a molecular weight of 228.32 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide is sourced from PubChem (CID 107781855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).