5-(2-pyrrolidin-1-ylethylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride

C11H21Cl2N3S — CID 169005353

IUPAC5-(2-pyrrolidin-1-ylethylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride
SMILESC1CCN(CCSC2=NCC3(CC3)N2)C1.Cl.Cl
InChIInChI=1S/C11H19N3S.2ClH/c1-2-6-14(5-1)7-8-15-10-12-9-11(13-10)3-4-11;;/h1-9H2,(H,12,13);2*1H
InChIKeyUHTSTRFLLAFRKO-UHFFFAOYSA-N
MW298.28 g/mol
LogP2.15
Rot. Bonds3

About 5-(2-pyrrolidin-1-ylethylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride

5-(2-pyrrolidin-1-ylethylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride (PubChem CID 169005353) has the molecular formula C11H21Cl2N3S and a molecular weight of 298.28 g/mol. Its IUPAC name is 5-(2-pyrrolidin-1-ylethylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride.

Molecular Properties

Compound Name5-(2-pyrrolidin-1-ylethylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride
PubChem CID169005353
Molecular FormulaC11H21Cl2N3S
Molecular Weight298.28 g/mol
Exact Mass297.08
IUPAC Name5-(2-pyrrolidin-1-ylethylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride
SMILESC1CCN(CCSC2=NCC3(CC3)N2)C1.Cl.Cl
InChIInChI=1S/C11H19N3S.2ClH/c1-2-6-14(5-1)7-8-15-10-12-9-11(13-10)3-4-11;;/h1-9H2,(H,12,13);2*1H
InChIKeyUHTSTRFLLAFRKO-UHFFFAOYSA-N
XLogP2.15
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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;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
5,5-Dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4-dihydroimidazole
CID 169005139
5,5-Dimethyl-2-(4-pyrrolidin-1-ylbutylsulfanyl)-1,4-dihydroimidazole;dihydrochloride
CID 169005253
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
N-(1-cyclopropylpyrrolidin-3-yl)-4,5-dihydro-1,3-thiazol-2-amine
CID 61849235
N-(1-cyclopropylpyrrolidin-3-yl)-4-ethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 61849237
N-(1-cyclopropylpyrrolidin-3-yl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 61849442

Frequently Asked Questions

What is the IUPAC name of 5-(2-pyrrolidin-1-ylethylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride?
The IUPAC name of 5-(2-pyrrolidin-1-ylethylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride (CID 169005353) is 5-(2-pyrrolidin-1-ylethylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride.
What is the SMILES notation for 5-(2-pyrrolidin-1-ylethylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride?
The canonical SMILES for 5-(2-pyrrolidin-1-ylethylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride is C1CCN(CCSC2=NCC3(CC3)N2)C1.Cl.Cl.
What is the InChIKey of 5-(2-pyrrolidin-1-ylethylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride?
The InChIKey is UHTSTRFLLAFRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S.2ClH/c1-2-6-14(5-1)7-8-15-10-12-9-11(13-10)3-4-11;;/h1-9H2,(H,12,13);2*1H.
What are the key properties of 5-(2-pyrrolidin-1-ylethylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride?
5-(2-pyrrolidin-1-ylethylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride has a molecular weight of 298.28 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-pyrrolidin-1-ylethylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride is sourced from PubChem (CID 169005353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).