2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine

C12H21N3S — CID 106425362

IUPAC2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine
SMILESC=CCSCCNCc1nccn1CCC
InChIInChI=1S/C12H21N3S/c1-3-7-15-8-5-14-12(15)11-13-6-10-16-9-4-2/h4-5,8,13H,2-3,6-7,9-11H2,1H3
InChIKeyHQQNDZDCWIHWJA-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.30
Rot. Bonds9

About 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine

2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine (PubChem CID 106425362) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine
PubChem CID106425362
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine
SMILESC=CCSCCNCc1nccn1CCC
InChIInChI=1S/C12H21N3S/c1-3-7-15-8-5-14-12(15)11-13-6-10-16-9-4-2/h4-5,8,13H,2-3,6-7,9-11H2,1H3
InChIKeyHQQNDZDCWIHWJA-UHFFFAOYSA-N
XLogP2.30
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.30
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'}

Analyze 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1-propylimidazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 106426205
N'-[(1-propylimidazol-2-yl)methyl]ethane-1,2-diamine
CID 62957721
N-[(1-ethylimidazol-2-yl)methyl]propan-1-amine
CID 46784352
N-[(1-decylimidazol-2-yl)methyl]propan-1-amine
CID 63409141
N-[(1-hexylimidazol-2-yl)methyl]propan-1-amine
CID 62221809
2-imidazol-1-yl-N-[(1-propylimidazol-2-yl)methyl]ethanamine
CID 62956678
3-propoxy-N-[(1-propylimidazol-2-yl)methyl]propan-1-amine
CID 82941127
3-methylsulfonyl-N-[(1-propylimidazol-2-yl)methyl]propan-1-amine
CID 55152521
5-methyl-N-[(1-propylimidazol-2-yl)methyl]hexan-1-amine
CID 115325223
N-[[1-[2-(diethylamino)ethyl]imidazol-2-yl]methyl]propan-1-amine
CID 62223037
5,5,5-trifluoro-N-[(1-propylimidazol-2-yl)methyl]pentan-1-amine
CID 113327188
2-methyl-1-(propylamino)-3-(1-propylimidazol-2-yl)propan-2-ol
CID 79760722

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine?
The IUPAC name of 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine (CID 106425362) is 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine?
The canonical SMILES for 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine is C=CCSCCNCc1nccn1CCC.
What is the InChIKey of 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine?
The InChIKey is HQQNDZDCWIHWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-3-7-15-8-5-14-12(15)11-13-6-10-16-9-4-2/h4-5,8,13H,2-3,6-7,9-11H2,1H3.
What are the key properties of 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine?
2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine has a molecular weight of 239.39 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 106425362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).