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

C14H12FN3O2S — CID 4840461

IUPACN-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]pyridin-2-amine
SMILESO=S1(=O)CCC(=NNc2ccccn2)c2cc(F)ccc21
InChIInChI=1S/C14H12FN3O2S/c15-10-4-5-13-11(9-10)12(6-8-21(13,19)20)17-18-14-3-1-2-7-16-14/h1-5,7,9H,6,8H2,(H,16,18)
InChIKeyFANNOWUSHOMCRC-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.21
Rot. Bonds2

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

N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]pyridin-2-amine (PubChem CID 4840461) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]pyridin-2-amine.

Molecular Properties

Compound NameN-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]pyridin-2-amine
PubChem CID4840461
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC NameN-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]pyridin-2-amine
SMILESO=S1(=O)CCC(=NNc2ccccn2)c2cc(F)ccc21
InChIInChI=1S/C14H12FN3O2S/c15-10-4-5-13-11(9-10)12(6-8-21(13,19)20)17-18-14-3-1-2-7-16-14/h1-5,7,9H,6,8H2,(H,16,18)
InChIKeyFANNOWUSHOMCRC-UHFFFAOYSA-N
XLogP2.21
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.21
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]pyridin-2-amine?
The IUPAC name of N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]pyridin-2-amine (CID 4840461) is N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]pyridin-2-amine.
What is the SMILES notation for N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]pyridin-2-amine?
The canonical SMILES for N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]pyridin-2-amine is O=S1(=O)CCC(=NNc2ccccn2)c2cc(F)ccc21.
What is the InChIKey of N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]pyridin-2-amine?
The InChIKey is FANNOWUSHOMCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c15-10-4-5-13-11(9-10)12(6-8-21(13,19)20)17-18-14-3-1-2-7-16-14/h1-5,7,9H,6,8H2,(H,16,18).
What are the key properties of N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]pyridin-2-amine?
N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]pyridin-2-amine has a molecular weight of 305.33 g/mol, XLogP of 2.21, 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]pyridin-2-amine is sourced from PubChem (CID 4840461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).