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

C9H14N4S — CID 107781637

IUPAC2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile
SMILESCC(N)(C#N)CCCSc1ncc[nH]1
InChIInChI=1S/C9H14N4S/c1-9(11,7-10)3-2-6-14-8-12-4-5-13-8/h4-5H,2-3,6,11H2,1H3,(H,12,13)
InChIKeyYPOHVPYGFGVKPR-UHFFFAOYSA-N
MW210.31 g/mol
LogP1.52
Rot. Bonds5

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

2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile (PubChem CID 107781637) has the molecular formula C9H14N4S and a molecular weight of 210.31 g/mol. Its IUPAC name is 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile.

Molecular Properties

Compound Name2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile
PubChem CID107781637
Molecular FormulaC9H14N4S
Molecular Weight210.31 g/mol
Exact Mass210.09
IUPAC Name2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile
SMILESCC(N)(C#N)CCCSc1ncc[nH]1
InChIInChI=1S/C9H14N4S/c1-9(11,7-10)3-2-6-14-8-12-4-5-13-8/h4-5H,2-3,6,11H2,1H3,(H,12,13)
InChIKeyYPOHVPYGFGVKPR-UHFFFAOYSA-N
XLogP1.52
TPSA78.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 51.52
H-Bond Donors ≤ 52
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-methylpentanenitrile?
The IUPAC name of 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile (CID 107781637) is 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile.
What is the SMILES notation for 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile?
The canonical SMILES for 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile is CC(N)(C#N)CCCSc1ncc[nH]1.
What is the InChIKey of 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile?
The InChIKey is YPOHVPYGFGVKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4S/c1-9(11,7-10)3-2-6-14-8-12-4-5-13-8/h4-5H,2-3,6,11H2,1H3,(H,12,13).
What are the key properties of 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile?
2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile has a molecular weight of 210.31 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 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-methylpentanenitrile is sourced from PubChem (CID 107781637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).