N-[[4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine

C16H21FN2S2 — CID 104841445

IUPACN-[[4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CSc2cccc(F)c2)nc1CC
InChIInChI=1S/C16H21FN2S2/c1-3-8-18-10-15-14(4-2)19-16(21-15)11-20-13-7-5-6-12(17)9-13/h5-7,9,18H,3-4,8,10-11H2,1-2H3
InChIKeySSQXMZZAJHJTNP-UHFFFAOYSA-N
MW324.49 g/mol
LogP4.64
Rot. Bonds8

About N-[[4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 104841445) has the molecular formula C16H21FN2S2 and a molecular weight of 324.49 g/mol. Its IUPAC name is N-[[4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID104841445
Molecular FormulaC16H21FN2S2
Molecular Weight324.49 g/mol
Exact Mass324.11
IUPAC NameN-[[4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CSc2cccc(F)c2)nc1CC
InChIInChI=1S/C16H21FN2S2/c1-3-8-18-10-15-14(4-2)19-16(21-15)11-20-13-7-5-6-12(17)9-13/h5-7,9,18H,3-4,8,10-11H2,1-2H3
InChIKeySSQXMZZAJHJTNP-UHFFFAOYSA-N
XLogP4.64
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-ethyl-2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 104841471
N-[[2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 66073362
N-[[2-[(3-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841219
N-[[2-[(3-bromophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841383
N-[[4-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841337
4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid
CID 104838402
1-[4-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazol-5-yl]-N-methylmethanamine
CID 104841198
N-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 66068042
N-[[4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82429324
N-[[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82428633
[4-ethyl-5-(propylaminomethyl)-1,3-thiazol-2-yl]methanol
CID 104841463
N-[[2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62403730

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 104841445) is N-[[4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(CSc2cccc(F)c2)nc1CC.
What is the InChIKey of N-[[4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is SSQXMZZAJHJTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2S2/c1-3-8-18-10-15-14(4-2)19-16(21-15)11-20-13-7-5-6-12(17)9-13/h5-7,9,18H,3-4,8,10-11H2,1-2H3.
What are the key properties of N-[[4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 324.49 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 104841445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).