N-[1-(5-fluoro-3-pyridinyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

C16H17FN2S — CID 103777433

IUPACN-[1-(5-fluoro-3-pyridinyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(NC1CCSc2ccccc21)c1cncc(F)c1
InChIInChI=1S/C16H17FN2S/c1-11(12-8-13(17)10-18-9-12)19-15-6-7-20-16-5-3-2-4-14(15)16/h2-5,8-11,15,19H,6-7H2,1H3
InChIKeyVRFBBODHRULINK-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.11
Rot. Bonds3

About N-[1-(5-fluoro-3-pyridinyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

N-[1-(5-fluoro-3-pyridinyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 103777433) has the molecular formula C16H17FN2S and a molecular weight of 288.39 g/mol. Its IUPAC name is N-[1-(5-fluoro-3-pyridinyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[1-(5-fluoro-3-pyridinyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID103777433
Molecular FormulaC16H17FN2S
Molecular Weight288.39 g/mol
Exact Mass288.11
IUPAC NameN-[1-(5-fluoro-3-pyridinyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(NC1CCSc2ccccc21)c1cncc(F)c1
InChIInChI=1S/C16H17FN2S/c1-11(12-8-13(17)10-18-9-12)19-15-6-7-20-16-5-3-2-4-14(15)16/h2-5,8-11,15,19H,6-7H2,1H3
InChIKeyVRFBBODHRULINK-UHFFFAOYSA-N
XLogP4.11
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 82991599
N-[1-(3-methoxyphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43740236
(2S)-2-(3,4-dihydro-2H-thiochromen-4-ylamino)propan-1-ol
CID 103788965
N-[1-(5-fluoro-3-pyridinyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 103777362
N-[1-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43110261
N-[1-(5-fluoro-3-pyridinyl)ethyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 103777387
N-[1-(5-fluoro-3-pyridinyl)ethyl]-2-methylcyclohexan-1-amine
CID 103775342
N-[1-(5-fluoro-3-pyridinyl)ethyl]-2-propan-2-ylcyclohexan-1-amine
CID 103781018
N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115889817
4-[(1S)-1-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide
CID 97314700
N-[(1R)-1-pyridin-3-ylethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 81406890
6-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 106757186

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-fluoro-3-pyridinyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[1-(5-fluoro-3-pyridinyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 103777433) is N-[1-(5-fluoro-3-pyridinyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[1-(5-fluoro-3-pyridinyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[1-(5-fluoro-3-pyridinyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is CC(NC1CCSc2ccccc21)c1cncc(F)c1.
What is the InChIKey of N-[1-(5-fluoro-3-pyridinyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is VRFBBODHRULINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2S/c1-11(12-8-13(17)10-18-9-12)19-15-6-7-20-16-5-3-2-4-14(15)16/h2-5,8-11,15,19H,6-7H2,1H3.
What are the key properties of N-[1-(5-fluoro-3-pyridinyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[1-(5-fluoro-3-pyridinyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 288.39 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-fluoro-3-pyridinyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 103777433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).