3-fluoro-5-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline

C12H12FN3S — CID 112647362

IUPAC3-fluoro-5-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline
SMILESCc1cnc(SCc2cc(N)cc(F)c2)nc1
InChIInChI=1S/C12H12FN3S/c1-8-5-15-12(16-6-8)17-7-9-2-10(13)4-11(14)3-9/h2-6H,7,14H2,1H3
InChIKeyJMALBQWYDHBADT-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.80
Rot. Bonds3

About 3-fluoro-5-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline

3-fluoro-5-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline (PubChem CID 112647362) has the molecular formula C12H12FN3S and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-fluoro-5-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline
PubChem CID112647362
Molecular FormulaC12H12FN3S
Molecular Weight249.31 g/mol
Exact Mass249.07
IUPAC Name3-fluoro-5-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline
SMILESCc1cnc(SCc2cc(N)cc(F)c2)nc1
InChIInChI=1S/C12H12FN3S/c1-8-5-15-12(16-6-8)17-7-9-2-10(13)4-11(14)3-9/h2-6H,7,14H2,1H3
InChIKeyJMALBQWYDHBADT-UHFFFAOYSA-N
XLogP2.80
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Ly-2811376
CID 44251605
5-fluoro-N,N'-bis(3-methylphenyl)pyrimidine-2,4-diamine
CID 802952
(4~{s},6~{s})-4-[2,4-Bis(Fluoranyl)phenyl]-4-Methyl-6-Pyrimidin-5-Yl-5,6-Dihydro-1,3-Thiazin-2-Amine
CID 90253396
4-Methyl-2-[(4-nitrobenzyl)sulfanyl]pyrimidine
CID 3474733
N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2592809
2-(Benzylsulfanyl)-4-pyrimidinecarbaldehyde oxime
CID 135545034
N-(3-methylphenyl)-4-thiophen-2-ylpyrimidin-2-amine
CID 14347006
(4S)-4-methyl-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-1,3-thiazin-2-amine
CID 68542320
6-(4-Methyl-pyrimidin-2-ylsulfanylmethyl)-N-m-tolyl-[1,3,5]triazine-2,4-diamine
CID 899174
N2-(4-methylphenyl)-6-[(2-pyrimidinylthio)methyl]-1,3,5-triazine-2,4-diamine
CID 900602
2-(Isobutylsulfanyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine
CID 1486658
2-methylsulfanyl-N-[(1S)-1-phenylethyl]pyrimidin-4-amine
CID 10977729

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline?
The IUPAC name of 3-fluoro-5-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline (CID 112647362) is 3-fluoro-5-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 3-fluoro-5-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline?
The canonical SMILES for 3-fluoro-5-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline is Cc1cnc(SCc2cc(N)cc(F)c2)nc1.
What is the InChIKey of 3-fluoro-5-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline?
The InChIKey is JMALBQWYDHBADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3S/c1-8-5-15-12(16-6-8)17-7-9-2-10(13)4-11(14)3-9/h2-6H,7,14H2,1H3.
What are the key properties of 3-fluoro-5-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline?
3-fluoro-5-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline has a molecular weight of 249.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 112647362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).