6-fluoro-1,1-dioxo-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine

C15H15FN2O2S — CID 43440280

IUPAC6-fluoro-1,1-dioxo-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NCc2ccccn2)c2cc(F)ccc21
InChIInChI=1S/C15H15FN2O2S/c16-11-4-5-15-13(9-11)14(6-8-21(15,19)20)18-10-12-3-1-2-7-17-12/h1-5,7,9,14,18H,6,8,10H2
InChIKeyMRYSMKJTQPHXEL-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.23
Rot. Bonds3

About 6-fluoro-1,1-dioxo-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine

6-fluoro-1,1-dioxo-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43440280) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is 6-fluoro-1,1-dioxo-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-fluoro-1,1-dioxo-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43440280
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Name6-fluoro-1,1-dioxo-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NCc2ccccn2)c2cc(F)ccc21
InChIInChI=1S/C15H15FN2O2S/c16-11-4-5-15-13(9-11)14(6-8-21(15,19)20)18-10-12-3-1-2-7-17-12/h1-5,7,9,14,18H,6,8,10H2
InChIKeyMRYSMKJTQPHXEL-UHFFFAOYSA-N
XLogP2.23
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 60979168
6-fluoro-1,1-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 61285878
6-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 103917923
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol
CID 43382134
N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-2-methylpyridin-3-amine
CID 79042891
6-fluoro-1,1-dioxo-N-(2-propan-2-yloxyethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 104759339
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propane-1,2-diol
CID 66175877
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-2,2-dimethylpropanamide
CID 104925276
6-fluoro-1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 106282275
(4R)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 28947359
N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)piperidin-1-amine
CID 83006782
(2S)-2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol
CID 104980580

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1,1-dioxo-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-fluoro-1,1-dioxo-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 43440280) is 6-fluoro-1,1-dioxo-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-fluoro-1,1-dioxo-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-fluoro-1,1-dioxo-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine is O=S1(=O)CCC(NCc2ccccn2)c2cc(F)ccc21.
What is the InChIKey of 6-fluoro-1,1-dioxo-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is MRYSMKJTQPHXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c16-11-4-5-15-13(9-11)14(6-8-21(15,19)20)18-10-12-3-1-2-7-17-12/h1-5,7,9,14,18H,6,8,10H2.
What are the key properties of 6-fluoro-1,1-dioxo-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
6-fluoro-1,1-dioxo-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 306.36 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1,1-dioxo-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43440280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).