3-(3-methoxypropylsulfanyl)-2-phenylpropanimidamide

C13H20N2OS — CID 64536706

IUPAC3-(3-methoxypropylsulfanyl)-2-phenylpropanimidamide
SMILES[H]/N=C(\N)C(CSCCCOC)c1ccccc1
InChIInChI=1S/C13H20N2OS/c1-16-8-5-9-17-10-12(13(14)15)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H3,14,15)
InChIKeyWPMFFLLBTVTMSK-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.48
Rot. Bonds8

About 3-(3-methoxypropylsulfanyl)-2-phenylpropanimidamide

3-(3-methoxypropylsulfanyl)-2-phenylpropanimidamide (PubChem CID 64536706) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-(3-methoxypropylsulfanyl)-2-phenylpropanimidamide.

Molecular Properties

Compound Name3-(3-methoxypropylsulfanyl)-2-phenylpropanimidamide
PubChem CID64536706
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name3-(3-methoxypropylsulfanyl)-2-phenylpropanimidamide
SMILES[H]/N=C(\N)C(CSCCCOC)c1ccccc1
InChIInChI=1S/C13H20N2OS/c1-16-8-5-9-17-10-12(13(14)15)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H3,14,15)
InChIKeyWPMFFLLBTVTMSK-UHFFFAOYSA-N
XLogP2.48
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyethylsulfanyl)-2-phenylpropanimidamide
CID 64537302
3-(3-methoxypropylsulfanyl)-2-phenylpropanehydrazide
CID 64560373
3-tert-butylsulfanyl-2-phenylpropanimidamide
CID 64536103
2-(3-amino-3-imino-2-phenylpropyl)sulfanyl-N-methylacetamide
CID 114231759
3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide
CID 107770788
3-(cyclopentylmethylsulfanyl)-2-phenylpropanimidamide
CID 64535909
3-(2-methylfuran-3-yl)sulfanyl-2-phenylpropanimidamide
CID 107780467
3-(1-methylpyrazol-4-yl)sulfanyl-2-phenylpropanimidamide
CID 64535906
3-[methyl(3-methylbutan-2-yl)amino]-2-phenylpropanimidamide
CID 64538702
3-(dibutylamino)-2-phenylpropanimidamide
CID 64537683
2-(4-methoxyphenyl)-5-phenylnonanimidamide
CID 173345917
3-[methyl(pentyl)amino]-2-phenylpropanimidamide
CID 64536672

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropylsulfanyl)-2-phenylpropanimidamide?
The IUPAC name of 3-(3-methoxypropylsulfanyl)-2-phenylpropanimidamide (CID 64536706) is 3-(3-methoxypropylsulfanyl)-2-phenylpropanimidamide.
What is the SMILES notation for 3-(3-methoxypropylsulfanyl)-2-phenylpropanimidamide?
The canonical SMILES for 3-(3-methoxypropylsulfanyl)-2-phenylpropanimidamide is [H]/N=C(\N)C(CSCCCOC)c1ccccc1.
What is the InChIKey of 3-(3-methoxypropylsulfanyl)-2-phenylpropanimidamide?
The InChIKey is WPMFFLLBTVTMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-16-8-5-9-17-10-12(13(14)15)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H3,14,15).
What are the key properties of 3-(3-methoxypropylsulfanyl)-2-phenylpropanimidamide?
3-(3-methoxypropylsulfanyl)-2-phenylpropanimidamide has a molecular weight of 252.38 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylsulfanyl)-2-phenylpropanimidamide is sourced from PubChem (CID 64536706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).