1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine

C12H21N3S — CID 141130542

IUPAC1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine
SMILESCn1ccnc1SCCCN1CCCCC1
InChIInChI=1S/C12H21N3S/c1-14-10-6-13-12(14)16-11-5-9-15-7-3-2-4-8-15/h6,10H,2-5,7-9,11H2,1H3
InChIKeyKCGXNKSBYKQROB-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.39
Rot. Bonds5

About 1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine

1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine (PubChem CID 141130542) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine.

Molecular Properties

Compound Name1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine
PubChem CID141130542
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine
SMILESCn1ccnc1SCCCN1CCCCC1
InChIInChI=1S/C12H21N3S/c1-14-10-6-13-12(14)16-11-5-9-15-7-3-2-4-8-15/h6,10H,2-5,7-9,11H2,1H3
InChIKeyKCGXNKSBYKQROB-UHFFFAOYSA-N
XLogP2.39
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide
CID 39082778
2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 4064035
N-tert-butyl-4-(1-methylimidazol-2-yl)sulfanylbutan-1-amine
CID 62577482
2-[3-(4,5-dihydro-1H-imidazol-5-yl)propylsulfanyl]-1-methylimidazole
CID 10799188
2-methyl-4-[2-(1-methylimidazol-2-yl)sulfanylethyl]morpholine
CID 86818632
N-methyl-6-(1-methylimidazol-2-yl)sulfanylhexan-2-amine
CID 64622147
1-methyl-2-pent-3-ynylsulfanylimidazole
CID 130645056
(2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide
CID 97138987
1-methyl-2-[4-(1-methylimidazol-2-yl)sulfanylbut-2-ynylsulfanyl]imidazole
CID 11837105
2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 62992165
[7-(1-methylimidazol-2-yl)sulfanyl-1-phosphonoheptyl]phosphonic acid
CID 19843938
1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole
CID 47448835

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine?
The IUPAC name of 1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine (CID 141130542) is 1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine.
What is the SMILES notation for 1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine?
The canonical SMILES for 1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine is Cn1ccnc1SCCCN1CCCCC1.
What is the InChIKey of 1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine?
The InChIKey is KCGXNKSBYKQROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-14-10-6-13-12(14)16-11-5-9-15-7-3-2-4-8-15/h6,10H,2-5,7-9,11H2,1H3.
What are the key properties of 1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine?
1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine has a molecular weight of 239.39 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine is sourced from PubChem (CID 141130542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).