N-(3-methylsulfinylpropyl)-1-prop-2-enylimidazol-2-amine

C10H17N3OS — CID 106580517

IUPACN-(3-methylsulfinylpropyl)-1-prop-2-enylimidazol-2-amine
SMILESC=CCn1ccnc1NCCCS(C)=O
InChIInChI=1S/C10H17N3OS/c1-3-7-13-8-6-12-10(13)11-5-4-9-15(2)14/h3,6,8H,1,4-5,7,9H2,2H3,(H,11,12)
InChIKeyGUUGLLVVIKLPJV-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.25
Rot. Bonds7

About N-(3-methylsulfinylpropyl)-1-prop-2-enylimidazol-2-amine

N-(3-methylsulfinylpropyl)-1-prop-2-enylimidazol-2-amine (PubChem CID 106580517) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is N-(3-methylsulfinylpropyl)-1-prop-2-enylimidazol-2-amine.

Molecular Properties

Compound NameN-(3-methylsulfinylpropyl)-1-prop-2-enylimidazol-2-amine
PubChem CID106580517
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC NameN-(3-methylsulfinylpropyl)-1-prop-2-enylimidazol-2-amine
SMILESC=CCn1ccnc1NCCCS(C)=O
InChIInChI=1S/C10H17N3OS/c1-3-7-13-8-6-12-10(13)11-5-4-9-15(2)14/h3,6,8H,1,4-5,7,9H2,2H3,(H,11,12)
InChIKeyGUUGLLVVIKLPJV-UHFFFAOYSA-N
XLogP1.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfinylpropyl)-1-prop-2-enylimidazol-2-amine?
The IUPAC name of N-(3-methylsulfinylpropyl)-1-prop-2-enylimidazol-2-amine (CID 106580517) is N-(3-methylsulfinylpropyl)-1-prop-2-enylimidazol-2-amine.
What is the SMILES notation for N-(3-methylsulfinylpropyl)-1-prop-2-enylimidazol-2-amine?
The canonical SMILES for N-(3-methylsulfinylpropyl)-1-prop-2-enylimidazol-2-amine is C=CCn1ccnc1NCCCS(C)=O.
What is the InChIKey of N-(3-methylsulfinylpropyl)-1-prop-2-enylimidazol-2-amine?
The InChIKey is GUUGLLVVIKLPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-3-7-13-8-6-12-10(13)11-5-4-9-15(2)14/h3,6,8H,1,4-5,7,9H2,2H3,(H,11,12).
What are the key properties of N-(3-methylsulfinylpropyl)-1-prop-2-enylimidazol-2-amine?
N-(3-methylsulfinylpropyl)-1-prop-2-enylimidazol-2-amine has a molecular weight of 227.33 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfinylpropyl)-1-prop-2-enylimidazol-2-amine is sourced from PubChem (CID 106580517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).