8-fluoro-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine

C13H13FN2OS — CID 81170969

IUPAC8-fluoro-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1cccc2c1SCCC2NCc1ccon1
InChIInChI=1S/C13H13FN2OS/c14-11-3-1-2-10-12(5-7-18-13(10)11)15-8-9-4-6-17-16-9/h1-4,6,12,15H,5,7-8H2
InChIKeyIEQKBSDJBHAZCW-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.14
Rot. Bonds3

About 8-fluoro-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine

8-fluoro-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 81170969) has the molecular formula C13H13FN2OS and a molecular weight of 264.32 g/mol. Its IUPAC name is 8-fluoro-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name8-fluoro-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID81170969
Molecular FormulaC13H13FN2OS
Molecular Weight264.32 g/mol
Exact Mass264.07
IUPAC Name8-fluoro-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1cccc2c1SCCC2NCc1ccon1
InChIInChI=1S/C13H13FN2OS/c14-11-3-1-2-10-12(5-7-18-13(10)11)15-8-9-4-6-17-16-9/h1-4,6,12,15H,5,7-8H2
InChIKeyIEQKBSDJBHAZCW-UHFFFAOYSA-N
XLogP3.14
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-fluoro-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232596
8-fluoro-N-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232589
8-fluoro-N-(furan-3-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115607143
8-fluoro-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 78828678
8-fluoro-N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 63001031
(4S)-8-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 124699987
8-fluoro-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115575511
1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
CID 43776271
8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 113348557
4-methyl-N-(1,2-oxazol-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 81343852
4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
CID 64912576
8-fluoro-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43758296

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 8-fluoro-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 81170969) is 8-fluoro-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 8-fluoro-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 8-fluoro-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine is Fc1cccc2c1SCCC2NCc1ccon1.
What is the InChIKey of 8-fluoro-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is IEQKBSDJBHAZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2OS/c14-11-3-1-2-10-12(5-7-18-13(10)11)15-8-9-4-6-17-16-9/h1-4,6,12,15H,5,7-8H2.
What are the key properties of 8-fluoro-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
8-fluoro-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 264.32 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 81170969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).