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

C12H19N3S — CID 106426205

IUPACN-[(1-propylimidazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1nccn1CCC
InChIInChI=1S/C12H19N3S/c1-3-7-15-8-5-14-12(15)11-13-6-10-16-9-4-2/h2,5,8,13H,3,6-7,9-11H2,1H3
InChIKeyCWCPRIPGFDTLHF-UHFFFAOYSA-N
MW237.37 g/mol
LogP1.75
Rot. Bonds8

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

N-[(1-propylimidazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine (PubChem CID 106426205) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is N-[(1-propylimidazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine.

Molecular Properties

Compound NameN-[(1-propylimidazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine
PubChem CID106426205
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC NameN-[(1-propylimidazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1nccn1CCC
InChIInChI=1S/C12H19N3S/c1-3-7-15-8-5-14-12(15)11-13-6-10-16-9-4-2/h2,5,8,13H,3,6-7,9-11H2,1H3
InChIKeyCWCPRIPGFDTLHF-UHFFFAOYSA-N
XLogP1.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine
CID 106425362
N'-[(1-propylimidazol-2-yl)methyl]ethane-1,2-diamine
CID 62957721
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
2-imidazol-1-yl-N-[(1-propylimidazol-2-yl)methyl]ethanamine
CID 62956678
5,5,5-trifluoro-N-[(1-propylimidazol-2-yl)methyl]pentan-1-amine
CID 113327188
N-[(1-decylimidazol-2-yl)methyl]propan-1-amine
CID 63409141
N-[(1-hexylimidazol-2-yl)methyl]propan-1-amine
CID 62221809
N-[(1-ethylimidazol-2-yl)methyl]propan-1-amine
CID 46784352
2-(4-fluorophenyl)-N-[(1-propylimidazol-2-yl)methyl]ethanamine
CID 46784408
N-[(1-propylimidazol-2-yl)methyl]-1-(2H-tetrazol-5-yl)methanamine
CID 62957038

Frequently Asked Questions

What is the IUPAC name of N-[(1-propylimidazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The IUPAC name of N-[(1-propylimidazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine (CID 106426205) is N-[(1-propylimidazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine.
What is the SMILES notation for N-[(1-propylimidazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The canonical SMILES for N-[(1-propylimidazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine is C#CCSCCNCc1nccn1CCC.
What is the InChIKey of N-[(1-propylimidazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The InChIKey is CWCPRIPGFDTLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-3-7-15-8-5-14-12(15)11-13-6-10-16-9-4-2/h2,5,8,13H,3,6-7,9-11H2,1H3.
What are the key properties of N-[(1-propylimidazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
N-[(1-propylimidazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine has a molecular weight of 237.37 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-propylimidazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine is sourced from PubChem (CID 106426205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).