2-(butylsulfanylmethyl)-4,5-dihydro-1H-imidazole

C8H16N2S — CID 14150582

IUPAC2-(butylsulfanylmethyl)-4,5-dihydro-1H-imidazole
SMILESCCCCSCC1=NCCN1
InChIInChI=1S/C8H16N2S/c1-2-3-6-11-7-8-9-4-5-10-8/h2-7H2,1H3,(H,9,10)
InChIKeyWIPAZZNIFHLKJX-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.52
Rot. Bonds5

About 2-(butylsulfanylmethyl)-4,5-dihydro-1H-imidazole

2-(butylsulfanylmethyl)-4,5-dihydro-1H-imidazole (PubChem CID 14150582) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 2-(butylsulfanylmethyl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-(butylsulfanylmethyl)-4,5-dihydro-1H-imidazole
PubChem CID14150582
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name2-(butylsulfanylmethyl)-4,5-dihydro-1H-imidazole
SMILESCCCCSCC1=NCCN1
InChIInChI=1S/C8H16N2S/c1-2-3-6-11-7-8-9-4-5-10-8/h2-7H2,1H3,(H,9,10)
InChIKeyWIPAZZNIFHLKJX-UHFFFAOYSA-N
XLogP1.52
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4,5-dihydro-1H-imidazol-2-yl)-N-[2-[2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethylamino]ethylsulfanyl]ethyl]ethanamine
CID 328360
2-(Ethylthiomethyl)-5-methyl-2-imidazoline
CID 14150583
2-(ethylsulfanylmethyl)-4,5-dihydro-1H-imidazole
CID 14150580
2-(methylsulfanylmethyl)-4,5-dihydro-1H-imidazole
CID 45092629
2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazole
CID 54134671
N-(2-methylsulfanylethyl)-1,2,3,6-tetrahydropyrazin-5-amine
CID 90730905
2-(1-methylsulfanylethyl)-4,5-dihydro-1H-imidazole
CID 90875988
3-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)propan-1-amine
CID 121451260
N'-methyl-N-[2-[methyl(propylsulfanyl)amino]ethyl]ethanimidamide
CID 139506194
N-[2-[butylsulfanyl(methyl)amino]ethyl]-N'-methylethanimidamide
CID 139506656
5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methyl-4,5-dihydro-1,3-thiazole
CID 142175086
2-methyl-5-(2-methylsulfanylethyl)-4,5-dihydro-1H-imidazole
CID 142566300

Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfanylmethyl)-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-(butylsulfanylmethyl)-4,5-dihydro-1H-imidazole (CID 14150582) is 2-(butylsulfanylmethyl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-(butylsulfanylmethyl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-(butylsulfanylmethyl)-4,5-dihydro-1H-imidazole is CCCCSCC1=NCCN1.
What is the InChIKey of 2-(butylsulfanylmethyl)-4,5-dihydro-1H-imidazole?
The InChIKey is WIPAZZNIFHLKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-2-3-6-11-7-8-9-4-5-10-8/h2-7H2,1H3,(H,9,10).
What are the key properties of 2-(butylsulfanylmethyl)-4,5-dihydro-1H-imidazole?
2-(butylsulfanylmethyl)-4,5-dihydro-1H-imidazole has a molecular weight of 172.30 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfanylmethyl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 14150582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).