N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]ethanamine

C12H13FN2S2 — CID 63813747

IUPACN-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Sc2nccs2)c(F)c1
InChIInChI=1S/C12H13FN2S2/c1-2-14-8-9-3-4-11(10(13)7-9)17-12-15-5-6-16-12/h3-7,14H,2,8H2,1H3
InChIKeyZUTDGNZLQQKTBO-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.54
Rot. Bonds5

About N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]ethanamine

N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 63813747) has the molecular formula C12H13FN2S2 and a molecular weight of 268.38 g/mol. Its IUPAC name is N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]ethanamine
PubChem CID63813747
Molecular FormulaC12H13FN2S2
Molecular Weight268.38 g/mol
Exact Mass268.05
IUPAC NameN-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Sc2nccs2)c(F)c1
InChIInChI=1S/C12H13FN2S2/c1-2-14-8-9-3-4-11(10(13)7-9)17-12-15-5-6-16-12/h3-7,14H,2,8H2,1H3
InChIKeyZUTDGNZLQQKTBO-UHFFFAOYSA-N
XLogP3.54
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine
CID 63818702
N-[(3-fluoro-4-thiophen-2-ylsulfanylphenyl)methyl]ethanamine
CID 63804996
N-[(3-fluoro-4-pyridin-2-ylsulfanylphenyl)methyl]ethanamine
CID 63806325
N-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 55239462
2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine
CID 63813912
N-[[4-(4-chlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine
CID 63805033
N-[[4-fluoro-3-(1,3-thiazol-2-ylmethyl)phenyl]methyl]ethanamine
CID 79824851
2-methyl-N-[[3-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 63813301
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]ethanamine
CID 63808238
N-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81159551
N-[[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine
CID 63805067

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]ethanamine (CID 63813747) is N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]ethanamine is CCNCc1ccc(Sc2nccs2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is ZUTDGNZLQQKTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2S2/c1-2-14-8-9-3-4-11(10(13)7-9)17-12-15-5-6-16-12/h3-7,14H,2,8H2,1H3.
What are the key properties of N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]ethanamine?
N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 268.38 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 63813747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).