[2-[3-(1,3-thiazol-2-ylsulfanyl)propoxy]phenyl]methanamine

C13H16N2OS2 — CID 61220655

IUPAC[2-[3-(1,3-thiazol-2-ylsulfanyl)propoxy]phenyl]methanamine
SMILESNCc1ccccc1OCCCSc1nccs1
InChIInChI=1S/C13H16N2OS2/c14-10-11-4-1-2-5-12(11)16-7-3-8-17-13-15-6-9-18-13/h1-2,4-6,9H,3,7-8,10,14H2
InChIKeyBBKHJXWMINUMMU-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.16
Rot. Bonds7

About [2-[3-(1,3-thiazol-2-ylsulfanyl)propoxy]phenyl]methanamine

[2-[3-(1,3-thiazol-2-ylsulfanyl)propoxy]phenyl]methanamine (PubChem CID 61220655) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is [2-[3-(1,3-thiazol-2-ylsulfanyl)propoxy]phenyl]methanamine.

Molecular Properties

Compound Name[2-[3-(1,3-thiazol-2-ylsulfanyl)propoxy]phenyl]methanamine
PubChem CID61220655
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name[2-[3-(1,3-thiazol-2-ylsulfanyl)propoxy]phenyl]methanamine
SMILESNCc1ccccc1OCCCSc1nccs1
InChIInChI=1S/C13H16N2OS2/c14-10-11-4-1-2-5-12(11)16-7-3-8-17-13-15-6-9-18-13/h1-2,4-6,9H,3,7-8,10,14H2
InChIKeyBBKHJXWMINUMMU-UHFFFAOYSA-N
XLogP3.16
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]methanamine
CID 60877518
3-(1,3-thiazol-2-ylsulfanyl)propan-1-amine
CID 12923406
[2-(3-ethylsulfanylpropoxy)phenyl]methanamine
CID 43530019
[2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine
CID 61243254
[2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine
CID 61385307
[2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine
CID 43529834
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111828916
1-(2-methoxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111812274
[2-[3-(3-methylbutan-2-ylsulfanyl)propoxy]phenyl]methanamine
CID 107752271
[5-fluoro-2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 63289568
[4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 61220084
2-(9-bromononylsulfanyl)-1,3-thiazole
CID 105343460

Frequently Asked Questions

What is the IUPAC name of [2-[3-(1,3-thiazol-2-ylsulfanyl)propoxy]phenyl]methanamine?
The IUPAC name of [2-[3-(1,3-thiazol-2-ylsulfanyl)propoxy]phenyl]methanamine (CID 61220655) is [2-[3-(1,3-thiazol-2-ylsulfanyl)propoxy]phenyl]methanamine.
What is the SMILES notation for [2-[3-(1,3-thiazol-2-ylsulfanyl)propoxy]phenyl]methanamine?
The canonical SMILES for [2-[3-(1,3-thiazol-2-ylsulfanyl)propoxy]phenyl]methanamine is NCc1ccccc1OCCCSc1nccs1.
What is the InChIKey of [2-[3-(1,3-thiazol-2-ylsulfanyl)propoxy]phenyl]methanamine?
The InChIKey is BBKHJXWMINUMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c14-10-11-4-1-2-5-12(11)16-7-3-8-17-13-15-6-9-18-13/h1-2,4-6,9H,3,7-8,10,14H2.
What are the key properties of [2-[3-(1,3-thiazol-2-ylsulfanyl)propoxy]phenyl]methanamine?
[2-[3-(1,3-thiazol-2-ylsulfanyl)propoxy]phenyl]methanamine has a molecular weight of 280.42 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1,3-thiazol-2-ylsulfanyl)propoxy]phenyl]methanamine is sourced from PubChem (CID 61220655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).