6-fluoro-1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine

C12H13FN4O2S — CID 60979168

IUPAC6-fluoro-1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NCc2ncn[nH]2)c2cc(F)ccc21
InChIInChI=1S/C12H13FN4O2S/c13-8-1-2-11-9(5-8)10(3-4-20(11,18)19)14-6-12-15-7-16-17-12/h1-2,5,7,10,14H,3-4,6H2,(H,15,16,17)
InChIKeyKEEUKTYALXECGI-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.95
Rot. Bonds3

About 6-fluoro-1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine

6-fluoro-1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 60979168) has the molecular formula C12H13FN4O2S and a molecular weight of 296.33 g/mol. Its IUPAC name is 6-fluoro-1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-fluoro-1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID60979168
Molecular FormulaC12H13FN4O2S
Molecular Weight296.33 g/mol
Exact Mass296.07
IUPAC Name6-fluoro-1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NCc2ncn[nH]2)c2cc(F)ccc21
InChIInChI=1S/C12H13FN4O2S/c13-8-1-2-11-9(5-8)10(3-4-20(11,18)19)14-6-12-15-7-16-17-12/h1-2,5,7,10,14H,3-4,6H2,(H,15,16,17)
InChIKeyKEEUKTYALXECGI-UHFFFAOYSA-N
XLogP0.95
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine with MolForge

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Related Compounds

6-fluoro-1,1-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 61285878
6-fluoro-1,1-dioxo-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43440280
6-fluoro-1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 106282275
6-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 103917923
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]propan-1-ol
CID 43382134
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propane-1,2-diol
CID 66175877
6-fluoro-1,1-dioxo-N-(3-propoxypropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 82941544
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-2,2-dimethylpropanamide
CID 104925276
N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethyl-1H-pyrazol-4-amine
CID 43547096
(2S)-2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol
CID 104980580
6-fluoro-N-(4-methylpentan-2-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43440318

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-fluoro-1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 60979168) is 6-fluoro-1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-fluoro-1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-fluoro-1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine is O=S1(=O)CCC(NCc2ncn[nH]2)c2cc(F)ccc21.
What is the InChIKey of 6-fluoro-1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is KEEUKTYALXECGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2S/c13-8-1-2-11-9(5-8)10(3-4-20(11,18)19)14-6-12-15-7-16-17-12/h1-2,5,7,10,14H,3-4,6H2,(H,15,16,17).
What are the key properties of 6-fluoro-1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
6-fluoro-1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 296.33 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 60979168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).