5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4-dihydroimidazole;dihydrochloride

C13H27Cl2N3S — CID 169005253

IUPAC5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4-dihydroimidazole;dihydrochloride
SMILESCC1(C)CN=C(SCCCCN2CCCC2)N1.Cl.Cl
InChIInChI=1S/C13H25N3S.2ClH/c1-13(2)11-14-12(15-13)17-10-6-5-9-16-7-3-4-8-16;;/h3-11H2,1-2H3,(H,14,15);2*1H
InChIKeyNFQIACMBLODARB-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.18
Rot. Bonds5

About 5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4-dihydroimidazole;dihydrochloride

5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4-dihydroimidazole;dihydrochloride (PubChem CID 169005253) has the molecular formula C13H27Cl2N3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4-dihydroimidazole;dihydrochloride.

Molecular Properties

Compound Name5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4-dihydroimidazole;dihydrochloride
PubChem CID169005253
Molecular FormulaC13H27Cl2N3S
Molecular Weight328.35 g/mol
Exact Mass327.13
IUPAC Name5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4-dihydroimidazole;dihydrochloride
SMILESCC1(C)CN=C(SCCCCN2CCCC2)N1.Cl.Cl
InChIInChI=1S/C13H25N3S.2ClH/c1-13(2)11-14-12(15-13)17-10-6-5-9-16-7-3-4-8-16;;/h3-11H2,1-2H3,(H,14,15);2*1H
InChIKeyNFQIACMBLODARB-UHFFFAOYSA-N
XLogP3.18
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.18
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

2-(2-pyrrolidin-1-ylethylsulfanyl)-4,5-dihydro-1H-imidazole
CID 13018884
2-(2-pyrrolidin-1-ylethylsulfanyl)-4,5-dihydro-1H-imidazole;dihydrochloride
CID 13018885
3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanyl]-6,6-dimethyl-3,5-dihydro-2H-imidazo[2,1-b][1,3]thiazole
CID 155166506
3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanyl]-6,6-dimethyl-3,5-dihydro-2H-imidazo[2,1-b][1,3]thiazole;dihydrochloride
CID 155167124
5-(4-Pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride
CID 169004865
5-(4-Pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene
CID 169004866
2-(3-pyrrolidin-1-ylpropylsulfanyl)-4,5-dihydro-1H-imidazole
CID 169004918
5,5-Dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4-dihydroimidazole
CID 169005139
2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5-dihydro-1H-imidazole
CID 169005186
5-(2-Pyrrolidin-1-ylethylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene
CID 169005315
2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5-dihydro-1H-imidazole;dihydrochloride
CID 169005337
5-(2-Pyrrolidin-1-ylethylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride
CID 169005353

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4-dihydroimidazole;dihydrochloride?
The IUPAC name of 5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4-dihydroimidazole;dihydrochloride (CID 169005253) is 5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4-dihydroimidazole;dihydrochloride.
What is the SMILES notation for 5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4-dihydroimidazole;dihydrochloride?
The canonical SMILES for 5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4-dihydroimidazole;dihydrochloride is CC1(C)CN=C(SCCCCN2CCCC2)N1.Cl.Cl.
What is the InChIKey of 5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4-dihydroimidazole;dihydrochloride?
The InChIKey is NFQIACMBLODARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S.2ClH/c1-13(2)11-14-12(15-13)17-10-6-5-9-16-7-3-4-8-16;;/h3-11H2,1-2H3,(H,14,15);2*1H.
What are the key properties of 5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4-dihydroimidazole;dihydrochloride?
5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4-dihydroimidazole;dihydrochloride has a molecular weight of 328.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4-dihydroimidazole;dihydrochloride is sourced from PubChem (CID 169005253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).