3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]aniline

C13H17N3OS — CID 43366255

IUPAC3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]aniline
SMILESCn1ccnc1SCCCOc1cccc(N)c1
InChIInChI=1S/C13H17N3OS/c1-16-7-6-15-13(16)18-9-3-8-17-12-5-2-4-11(14)10-12/h2,4-7,10H,3,8-9,14H2,1H3
InChIKeyAIRWTQLCXDVSMU-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.56
Rot. Bonds6

About 3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]aniline

3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]aniline (PubChem CID 43366255) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]aniline.

Molecular Properties

Compound Name3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]aniline
PubChem CID43366255
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]aniline
SMILESCn1ccnc1SCCCOc1cccc(N)c1
InChIInChI=1S/C13H17N3OS/c1-16-7-6-15-13(16)18-9-3-8-17-12-5-2-4-11(14)10-12/h2,4-7,10H,3,8-9,14H2,1H3
InChIKeyAIRWTQLCXDVSMU-UHFFFAOYSA-N
XLogP2.56
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
CID 43289920
2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole
CID 47166851
3-(3-pyrazol-1-ylpropoxy)aniline
CID 43174290
3-[3-(3-aminophenoxy)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785803
3-[(1-methylimidazol-2-yl)methoxy]aniline
CID 39201154
1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole
CID 47448835
3-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243243
2-[2-(1-methylimidazol-2-yl)sulfanylethoxy]aniline
CID 43174485
3-(3-ethylsulfanylpropoxy)aniline
CID 43366378
3-(3-tert-butylsulfanylpropoxy)aniline
CID 43174528
N-(3-butoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 3855458
CID 6410764
CID 6410764

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]aniline?
The IUPAC name of 3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]aniline (CID 43366255) is 3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]aniline.
What is the SMILES notation for 3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]aniline?
The canonical SMILES for 3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]aniline is Cn1ccnc1SCCCOc1cccc(N)c1.
What is the InChIKey of 3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]aniline?
The InChIKey is AIRWTQLCXDVSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-16-7-6-15-13(16)18-9-3-8-17-12-5-2-4-11(14)10-12/h2,4-7,10H,3,8-9,14H2,1H3.
What are the key properties of 3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]aniline?
3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]aniline has a molecular weight of 263.37 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]aniline is sourced from PubChem (CID 43366255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).