1-[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]-4-methylimidazol-2-amine

C12H13FN4O2S — CID 168631296

IUPAC1-[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]-4-methylimidazol-2-amine
SMILESCc1cn(N=Cc2cc(S(C)(=O)=O)ccc2F)c(N)n1
InChIInChI=1S/C12H13FN4O2S/c1-8-7-17(12(14)16-8)15-6-9-5-10(20(2,18)19)3-4-11(9)13/h3-7H,1-2H3,(H2,14,16)
InChIKeyFJYWUTNRCZTWLO-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.20
Rot. Bonds3

About 1-[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]-4-methylimidazol-2-amine

1-[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]-4-methylimidazol-2-amine (PubChem CID 168631296) has the molecular formula C12H13FN4O2S and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]-4-methylimidazol-2-amine.

Molecular Properties

Compound Name1-[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]-4-methylimidazol-2-amine
PubChem CID168631296
Molecular FormulaC12H13FN4O2S
Molecular Weight296.33 g/mol
Exact Mass296.07
IUPAC Name1-[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]-4-methylimidazol-2-amine
SMILESCc1cn(N=Cc2cc(S(C)(=O)=O)ccc2F)c(N)n1
InChIInChI=1S/C12H13FN4O2S/c1-8-7-17(12(14)16-8)15-6-9-5-10(20(2,18)19)3-4-11(9)13/h3-7H,1-2H3,(H2,14,16)
InChIKeyFJYWUTNRCZTWLO-UHFFFAOYSA-N
XLogP1.20
TPSA90.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]-4-methylimidazol-2-amine?
The IUPAC name of 1-[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]-4-methylimidazol-2-amine (CID 168631296) is 1-[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]-4-methylimidazol-2-amine.
What is the SMILES notation for 1-[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]-4-methylimidazol-2-amine?
The canonical SMILES for 1-[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]-4-methylimidazol-2-amine is Cc1cn(N=Cc2cc(S(C)(=O)=O)ccc2F)c(N)n1.
What is the InChIKey of 1-[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]-4-methylimidazol-2-amine?
The InChIKey is FJYWUTNRCZTWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2S/c1-8-7-17(12(14)16-8)15-6-9-5-10(20(2,18)19)3-4-11(9)13/h3-7H,1-2H3,(H2,14,16).
What are the key properties of 1-[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]-4-methylimidazol-2-amine?
1-[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]-4-methylimidazol-2-amine has a molecular weight of 296.33 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]-4-methylimidazol-2-amine is sourced from PubChem (CID 168631296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).