1-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butyl]piperidine

C12H23N3S — CID 169004921

IUPAC1-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butyl]piperidine
SMILESC1CCN(CCCCSC2=NCCN2)CC1
InChIInChI=1S/C12H23N3S/c1-2-8-15(9-3-1)10-4-5-11-16-12-13-6-7-14-12/h1-11H2,(H,13,14)
InChIKeyNJXQJHLFNLNUKN-UHFFFAOYSA-N
MW241.40 g/mol
LogP1.94
Rot. Bonds5

About 1-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butyl]piperidine

1-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butyl]piperidine (PubChem CID 169004921) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 1-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butyl]piperidine.

Molecular Properties

Compound Name1-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butyl]piperidine
PubChem CID169004921
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name1-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butyl]piperidine
SMILESC1CCN(CCCCSC2=NCCN2)CC1
InChIInChI=1S/C12H23N3S/c1-2-8-15(9-3-1)10-4-5-11-16-12-13-6-7-14-12/h1-11H2,(H,13,14)
InChIKeyNJXQJHLFNLNUKN-UHFFFAOYSA-N
XLogP1.94
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazine dihydrochloride
CID 54595408
4-(Piperazin-1-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 9877665
1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]piperidine
CID 13018882
1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]piperidine;dihydrochloride
CID 13018883
1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]-4-methylpiperazine
CID 20213258
4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylbutan-1-amine
CID 20213259
(2-Piperazin-1-yl-4,5-dihydro-1,3-thiazol-4-yl)methanamine
CID 67279516
4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)piperidine
CID 84660245
1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]azepane
CID 155166764
2-(4-Piperidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine
CID 169004886
2-(3-piperidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
CID 169004908
2-(3-pyrrolidin-1-ylpropylsulfanyl)-4,5-dihydro-1H-imidazole
CID 169004918

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butyl]piperidine?
The IUPAC name of 1-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butyl]piperidine (CID 169004921) is 1-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butyl]piperidine.
What is the SMILES notation for 1-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butyl]piperidine?
The canonical SMILES for 1-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butyl]piperidine is C1CCN(CCCCSC2=NCCN2)CC1.
What is the InChIKey of 1-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butyl]piperidine?
The InChIKey is NJXQJHLFNLNUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-2-8-15(9-3-1)10-4-5-11-16-12-13-6-7-14-12/h1-11H2,(H,13,14).
What are the key properties of 1-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butyl]piperidine?
1-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butyl]piperidine has a molecular weight of 241.40 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butyl]piperidine is sourced from PubChem (CID 169004921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).