2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5-dihydro-1H-imidazole;dihydrochloride

C11H23Cl2N3S — CID 169005337

IUPAC2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5-dihydro-1H-imidazole;dihydrochloride
SMILESC(CCN1CCCC1)CSC1=NCCN1.Cl.Cl
InChIInChI=1S/C11H21N3S.2ClH/c1-2-8-14(7-1)9-3-4-10-15-11-12-5-6-13-11;;/h1-10H2,(H,12,13);2*1H
InChIKeyPSZYYXDUQFQMPR-UHFFFAOYSA-N
MW300.30 g/mol
LogP2.40
Rot. Bonds5

About 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5-dihydro-1H-imidazole;dihydrochloride

2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5-dihydro-1H-imidazole;dihydrochloride (PubChem CID 169005337) has the molecular formula C11H23Cl2N3S and a molecular weight of 300.30 g/mol. Its IUPAC name is 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5-dihydro-1H-imidazole;dihydrochloride.

Molecular Properties

Compound Name2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5-dihydro-1H-imidazole;dihydrochloride
PubChem CID169005337
Molecular FormulaC11H23Cl2N3S
Molecular Weight300.30 g/mol
Exact Mass299.10
IUPAC Name2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5-dihydro-1H-imidazole;dihydrochloride
SMILESC(CCN1CCCC1)CSC1=NCCN1.Cl.Cl
InChIInChI=1S/C11H21N3S.2ClH/c1-2-8-14(7-1)9-3-4-10-15-11-12-5-6-13-11;;/h1-10H2,(H,12,13);2*1H
InChIKeyPSZYYXDUQFQMPR-UHFFFAOYSA-N
XLogP2.40
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 52.40
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

3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylpropan-1-amine;dihydrochloride
CID 13018877
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
4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylbutan-1-amine
CID 20213259
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
2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine;dihydrochloride
CID 169004984
2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
CID 169004985
2-(2-pyrrolidin-1-ylethylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
CID 169005015
2-(4-Pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine;dihydrochloride
CID 169005052
2-(4-Pyrrolidin-1-ylbutylsulfanyl)-1,4,5,6-tetrahydropyrimidine
CID 169005053

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5-dihydro-1H-imidazole;dihydrochloride?
The IUPAC name of 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5-dihydro-1H-imidazole;dihydrochloride (CID 169005337) is 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5-dihydro-1H-imidazole;dihydrochloride.
What is the SMILES notation for 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5-dihydro-1H-imidazole;dihydrochloride?
The canonical SMILES for 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5-dihydro-1H-imidazole;dihydrochloride is C(CCN1CCCC1)CSC1=NCCN1.Cl.Cl.
What is the InChIKey of 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5-dihydro-1H-imidazole;dihydrochloride?
The InChIKey is PSZYYXDUQFQMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S.2ClH/c1-2-8-14(7-1)9-3-4-10-15-11-12-5-6-13-11;;/h1-10H2,(H,12,13);2*1H.
What are the key properties of 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5-dihydro-1H-imidazole;dihydrochloride?
2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5-dihydro-1H-imidazole;dihydrochloride has a molecular weight of 300.30 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrolidin-1-ylbutylsulfanyl)-4,5-dihydro-1H-imidazole;dihydrochloride is sourced from PubChem (CID 169005337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).