(2S)-2-amino-N-[amino-(5-cyano-2-fluorophenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide

C13H17FN4O2S — CID 156530995

IUPAC(2S)-2-amino-N-[amino-(5-cyano-2-fluorophenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N=S(N)(=O)c1cc(C#N)ccc1F
InChIInChI=1S/C13H17FN4O2S/c1-8(2)5-11(16)13(19)18-21(17,20)12-6-9(7-15)3-4-10(12)14/h3-4,6,8,11H,5,16H2,1-2H3,(H2,17,18,19,20)/t11-,21?/m0/s1
InChIKeyGCROSQATINCSQN-QHIQZGGMSA-N
MW312.37 g/mol
LogP1.30
Rot. Bonds4

About (2S)-2-amino-N-[amino-(5-cyano-2-fluorophenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide

(2S)-2-amino-N-[amino-(5-cyano-2-fluorophenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide (PubChem CID 156530995) has the molecular formula C13H17FN4O2S and a molecular weight of 312.37 g/mol. Its IUPAC name is (2S)-2-amino-N-[amino-(5-cyano-2-fluorophenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[amino-(5-cyano-2-fluorophenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide
PubChem CID156530995
Molecular FormulaC13H17FN4O2S
Molecular Weight312.37 g/mol
Exact Mass312.11
IUPAC Name(2S)-2-amino-N-[amino-(5-cyano-2-fluorophenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N=S(N)(=O)c1cc(C#N)ccc1F
InChIInChI=1S/C13H17FN4O2S/c1-8(2)5-11(16)13(19)18-21(17,20)12-6-9(7-15)3-4-10(12)14/h3-4,6,8,11H,5,16H2,1-2H3,(H2,17,18,19,20)/t11-,21?/m0/s1
InChIKeyGCROSQATINCSQN-QHIQZGGMSA-N
XLogP1.30
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[amino-(5-cyano-2-fluorophenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[amino-(5-cyano-2-fluorophenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide (CID 156530995) is (2S)-2-amino-N-[amino-(5-cyano-2-fluorophenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[amino-(5-cyano-2-fluorophenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[amino-(5-cyano-2-fluorophenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)N=S(N)(=O)c1cc(C#N)ccc1F.
What is the InChIKey of (2S)-2-amino-N-[amino-(5-cyano-2-fluorophenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide?
The InChIKey is GCROSQATINCSQN-QHIQZGGMSA-N. The full InChI is InChI=1S/C13H17FN4O2S/c1-8(2)5-11(16)13(19)18-21(17,20)12-6-9(7-15)3-4-10(12)14/h3-4,6,8,11H,5,16H2,1-2H3,(H2,17,18,19,20)/t11-,21?/m0/s1.
What are the key properties of (2S)-2-amino-N-[amino-(5-cyano-2-fluorophenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide?
(2S)-2-amino-N-[amino-(5-cyano-2-fluorophenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide has a molecular weight of 312.37 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[amino-(5-cyano-2-fluorophenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide is sourced from PubChem (CID 156530995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).