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

C15H20N2OS2 — CID 63649241

IUPACN-[[4-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(COc2ccc(SC)cc2)cs1
InChIInChI=1S/C15H20N2OS2/c1-3-8-16-9-15-17-12(11-20-15)10-18-13-4-6-14(19-2)7-5-13/h4-7,11,16H,3,8-10H2,1-2H3
InChIKeyILTUMROCSOZHKR-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.94
Rot. Bonds8

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

N-[[4-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine (PubChem CID 63649241) has the molecular formula C15H20N2OS2 and a molecular weight of 308.47 g/mol. Its IUPAC name is N-[[4-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
PubChem CID63649241
Molecular FormulaC15H20N2OS2
Molecular Weight308.47 g/mol
Exact Mass308.10
IUPAC NameN-[[4-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(COc2ccc(SC)cc2)cs1
InChIInChI=1S/C15H20N2OS2/c1-3-8-16-9-15-17-12(11-20-15)10-18-13-4-6-14(19-2)7-5-13/h4-7,11,16H,3,8-10H2,1-2H3
InChIKeyILTUMROCSOZHKR-UHFFFAOYSA-N
XLogP3.94
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]cyclopropanamine
CID 63649082
N-[[4-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62453410
N-[[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62484845
N-[[4-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 116803590
N-[[4-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62459083
4-[(4-fluorophenoxy)methyl]-2-propyl-1,3-thiazole
CID 60773447
N-[[4-[(4-chlorophenyl)methoxymethyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 65125120
4-[(4-ethoxyphenoxy)methyl]-2-ethyl-1,3-thiazole
CID 78878086
1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 54955994
4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenol
CID 61484157
1-(4-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol
CID 63647813
4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-N-methylaniline
CID 55136719

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine (CID 63649241) is N-[[4-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine is CCCNCc1nc(COc2ccc(SC)cc2)cs1.
What is the InChIKey of N-[[4-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
The InChIKey is ILTUMROCSOZHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS2/c1-3-8-16-9-15-17-12(11-20-15)10-18-13-4-6-14(19-2)7-5-13/h4-7,11,16H,3,8-10H2,1-2H3.
What are the key properties of N-[[4-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
N-[[4-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine has a molecular weight of 308.47 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 63649241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).