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

C13H24N2S2 — CID 82429324

IUPACN-[[4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CSCCC)nc1CC
InChIInChI=1S/C13H24N2S2/c1-4-7-14-9-12-11(6-3)15-13(17-12)10-16-8-5-2/h14H,4-10H2,1-3H3
InChIKeyIJPLKVQFYXWPHV-UHFFFAOYSA-N
MW272.48 g/mol
LogP3.85
Rot. Bonds9

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

N-[[4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 82429324) has the molecular formula C13H24N2S2 and a molecular weight of 272.48 g/mol. Its IUPAC name is N-[[4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID82429324
Molecular FormulaC13H24N2S2
Molecular Weight272.48 g/mol
Exact Mass272.14
IUPAC NameN-[[4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CSCCC)nc1CC
InChIInChI=1S/C13H24N2S2/c1-4-7-14-9-12-11(6-3)15-13(17-12)10-16-8-5-2/h14H,4-10H2,1-3H3
InChIKeyIJPLKVQFYXWPHV-UHFFFAOYSA-N
XLogP3.85
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.48
LogP ≤ 53.85
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

[4-ethyl-5-(propylaminomethyl)-1,3-thiazol-2-yl]methanol
CID 104841463
N-[[2-(cyclopentylsulfanylmethyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 104841548
N-[[4-ethyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 82429206
N-[[4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 104841445
N-[[4-propyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine
CID 82432156
N-[[2-(ethylsulfanylmethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]-2-methoxyethanamine
CID 82440660
N-[[4-ethyl-2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 104841471
N-[[2-[(2,4-dichlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 104841447
N-[[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82428633
N-[[4-tert-butyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82438785
4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbonitrile
CID 82429320
N-[(4-ethyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-methoxyethanamine
CID 82428482

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 82429324) is N-[[4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(CSCCC)nc1CC.
What is the InChIKey of N-[[4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is IJPLKVQFYXWPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S2/c1-4-7-14-9-12-11(6-3)15-13(17-12)10-16-8-5-2/h14H,4-10H2,1-3H3.
What are the key properties of N-[[4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 272.48 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 82429324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).