[2-(2-cyanoprop-2-enoyl)-5-fluoro-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;N-methylmethanamine

C15H16FIN4OS2 — CID 145211891

IUPAC[2-(2-cyanoprop-2-enoyl)-5-fluoro-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;N-methylmethanamine
SMILESC=C(C#N)C(=O)c1cc2cc(F)c(NSC)cc2n1SI.CNC
InChIInChI=1S/C13H9FIN3OS2.C2H7N/c1-7(6-16)13(19)12-4-8-3-9(14)10(17-20-2)5-11(8)18(12)21-15;1-3-2/h3-5,17H,1H2,2H3;3H,1-2H3
InChIKeyLWKBDGZPQWOTRN-UHFFFAOYSA-N
MW478.36 g/mol
LogP4.41
Rot. Bonds5

About [2-(2-cyanoprop-2-enoyl)-5-fluoro-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;N-methylmethanamine

[2-(2-cyanoprop-2-enoyl)-5-fluoro-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;N-methylmethanamine (PubChem CID 145211891) has the molecular formula C15H16FIN4OS2 and a molecular weight of 478.36 g/mol. Its IUPAC name is [2-(2-cyanoprop-2-enoyl)-5-fluoro-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;N-methylmethanamine.

Molecular Properties

Compound Name[2-(2-cyanoprop-2-enoyl)-5-fluoro-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;N-methylmethanamine
PubChem CID145211891
Molecular FormulaC15H16FIN4OS2
Molecular Weight478.36 g/mol
Exact Mass477.98
IUPAC Name[2-(2-cyanoprop-2-enoyl)-5-fluoro-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;N-methylmethanamine
SMILESC=C(C#N)C(=O)c1cc2cc(F)c(NSC)cc2n1SI.CNC
InChIInChI=1S/C13H9FIN3OS2.C2H7N/c1-7(6-16)13(19)12-4-8-3-9(14)10(17-20-2)5-11(8)18(12)21-15;1-3-2/h3-5,17H,1H2,2H3;3H,1-2H3
InChIKeyLWKBDGZPQWOTRN-UHFFFAOYSA-N
XLogP4.41
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoprop-2-enoyl)-5-fluoro-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;N-methylmethanamine?
The IUPAC name of [2-(2-cyanoprop-2-enoyl)-5-fluoro-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;N-methylmethanamine (CID 145211891) is [2-(2-cyanoprop-2-enoyl)-5-fluoro-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;N-methylmethanamine.
What is the SMILES notation for [2-(2-cyanoprop-2-enoyl)-5-fluoro-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;N-methylmethanamine?
The canonical SMILES for [2-(2-cyanoprop-2-enoyl)-5-fluoro-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;N-methylmethanamine is C=C(C#N)C(=O)c1cc2cc(F)c(NSC)cc2n1SI.CNC.
What is the InChIKey of [2-(2-cyanoprop-2-enoyl)-5-fluoro-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;N-methylmethanamine?
The InChIKey is LWKBDGZPQWOTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FIN3OS2.C2H7N/c1-7(6-16)13(19)12-4-8-3-9(14)10(17-20-2)5-11(8)18(12)21-15;1-3-2/h3-5,17H,1H2,2H3;3H,1-2H3.
What are the key properties of [2-(2-cyanoprop-2-enoyl)-5-fluoro-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;N-methylmethanamine?
[2-(2-cyanoprop-2-enoyl)-5-fluoro-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;N-methylmethanamine has a molecular weight of 478.36 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoprop-2-enoyl)-5-fluoro-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;N-methylmethanamine is sourced from PubChem (CID 145211891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).