N-[(3-fluoro-4-pyridinyl)-(thian-2-yl)methyl]ethanamine

C13H19FN2S — CID 113447287

IUPACN-[(3-fluoro-4-pyridinyl)-(thian-2-yl)methyl]ethanamine
SMILESCCNC(c1ccncc1F)C1CCCCS1
InChIInChI=1S/C13H19FN2S/c1-2-16-13(12-5-3-4-8-17-12)10-6-7-15-9-11(10)14/h6-7,9,12-13,16H,2-5,8H2,1H3
InChIKeyTYWPGCYGAAODKC-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.16
Rot. Bonds4

About N-[(3-fluoro-4-pyridinyl)-(thian-2-yl)methyl]ethanamine

N-[(3-fluoro-4-pyridinyl)-(thian-2-yl)methyl]ethanamine (PubChem CID 113447287) has the molecular formula C13H19FN2S and a molecular weight of 254.37 g/mol. Its IUPAC name is N-[(3-fluoro-4-pyridinyl)-(thian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-fluoro-4-pyridinyl)-(thian-2-yl)methyl]ethanamine
PubChem CID113447287
Molecular FormulaC13H19FN2S
Molecular Weight254.37 g/mol
Exact Mass254.13
IUPAC NameN-[(3-fluoro-4-pyridinyl)-(thian-2-yl)methyl]ethanamine
SMILESCCNC(c1ccncc1F)C1CCCCS1
InChIInChI=1S/C13H19FN2S/c1-2-16-13(12-5-3-4-8-17-12)10-6-7-15-9-11(10)14/h6-7,9,12-13,16H,2-5,8H2,1H3
InChIKeyTYWPGCYGAAODKC-UHFFFAOYSA-N
XLogP3.16
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methyl-3-pyridinyl)-(thiolan-2-yl)methyl]ethanamine
CID 80627741
N-[(2,5-difluorophenyl)-(thian-2-yl)methyl]ethanamine
CID 80626288
N-[(4-methyl-3-pyridinyl)-(thian-2-yl)methyl]propan-1-amine
CID 80627180
N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 80622741
N-[(2,2-dimethylcyclopentyl)-(3-fluoro-4-pyridinyl)methyl]ethanamine
CID 107190887
N-[(3-ethylcyclopentyl)-(3-fluoro-4-pyridinyl)methyl]ethanamine
CID 113447257
N-[(2,3-dimethylphenyl)-(thian-2-yl)methyl]ethanamine
CID 80626492
N-[(3-fluoro-4-pyridinyl)-(2-phenylcyclopropyl)methyl]ethanamine
CID 116517837
N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine
CID 80626589
N-[(2-methylphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80622267
N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80626413
N-[(2-chlorophenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80627512

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-pyridinyl)-(thian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-fluoro-4-pyridinyl)-(thian-2-yl)methyl]ethanamine (CID 113447287) is N-[(3-fluoro-4-pyridinyl)-(thian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-fluoro-4-pyridinyl)-(thian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-fluoro-4-pyridinyl)-(thian-2-yl)methyl]ethanamine is CCNC(c1ccncc1F)C1CCCCS1.
What is the InChIKey of N-[(3-fluoro-4-pyridinyl)-(thian-2-yl)methyl]ethanamine?
The InChIKey is TYWPGCYGAAODKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2S/c1-2-16-13(12-5-3-4-8-17-12)10-6-7-15-9-11(10)14/h6-7,9,12-13,16H,2-5,8H2,1H3.
What are the key properties of N-[(3-fluoro-4-pyridinyl)-(thian-2-yl)methyl]ethanamine?
N-[(3-fluoro-4-pyridinyl)-(thian-2-yl)methyl]ethanamine has a molecular weight of 254.37 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-pyridinyl)-(thian-2-yl)methyl]ethanamine is sourced from PubChem (CID 113447287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).