N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine

C15H11F4N3O2S — CID 3429680

IUPACN-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine
SMILESO=S1(=O)CCC(=NNc2ccc(C(F)(F)F)cn2)c2cc(F)ccc21
InChIInChI=1S/C15H11F4N3O2S/c16-10-2-3-13-11(7-10)12(5-6-25(13,23)24)21-22-14-4-1-9(8-20-14)15(17,18)19/h1-4,7-8H,5-6H2,(H,20,22)
InChIKeyIJVDLAULOMIYNM-UHFFFAOYSA-N
MW373.33 g/mol
LogP3.23
Rot. Bonds2

About N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine

N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 3429680) has the molecular formula C15H11F4N3O2S and a molecular weight of 373.33 g/mol. Its IUPAC name is N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID3429680
Molecular FormulaC15H11F4N3O2S
Molecular Weight373.33 g/mol
Exact Mass373.05
IUPAC NameN-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine
SMILESO=S1(=O)CCC(=NNc2ccc(C(F)(F)F)cn2)c2cc(F)ccc21
InChIInChI=1S/C15H11F4N3O2S/c16-10-2-3-13-11(7-10)12(5-6-25(13,23)24)21-22-14-4-1-9(8-20-14)15(17,18)19/h1-4,7-8H,5-6H2,(H,20,22)
InChIKeyIJVDLAULOMIYNM-UHFFFAOYSA-N
XLogP3.23
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine (CID 3429680) is N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine is O=S1(=O)CCC(=NNc2ccc(C(F)(F)F)cn2)c2cc(F)ccc21.
What is the InChIKey of N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is IJVDLAULOMIYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N3O2S/c16-10-2-3-13-11(7-10)12(5-6-25(13,23)24)21-22-14-4-1-9(8-20-14)15(17,18)19/h1-4,7-8H,5-6H2,(H,20,22).
What are the key properties of N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine?
N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 373.33 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 3429680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).