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

C13H25Cl2N3S — CID 169004865

IUPAC5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride
SMILESC(CCN1CCCC1)CSC1=NCC2(CC2)N1.Cl.Cl
InChIInChI=1S/C13H23N3S.2ClH/c1-2-8-16(7-1)9-3-4-10-17-12-14-11-13(15-12)5-6-13;;/h1-11H2,(H,14,15);2*1H
InChIKeyIFSDJLGNSHXDOV-UHFFFAOYSA-N
MW326.34 g/mol
LogP2.93
Rot. Bonds5

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

5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride (PubChem CID 169004865) has the molecular formula C13H25Cl2N3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride.

Molecular Properties

Compound Name5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride
PubChem CID169004865
Molecular FormulaC13H25Cl2N3S
Molecular Weight326.34 g/mol
Exact Mass325.11
IUPAC Name5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride
SMILESC(CCN1CCCC1)CSC1=NCC2(CC2)N1.Cl.Cl
InChIInChI=1S/C13H23N3S.2ClH/c1-2-8-16(7-1)9-3-4-10-17-12-14-11-13(15-12)5-6-13;;/h1-11H2,(H,14,15);2*1H
InChIKeyIFSDJLGNSHXDOV-UHFFFAOYSA-N
XLogP2.93
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.93
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;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
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
5,5-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
5-(2-Pyrrolidin-1-ylethylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride
CID 169005353
N-(1-cyclopropylpyrrolidin-3-yl)-4,5-dihydro-1,3-thiazol-2-amine
CID 61849235
N-(1-cyclopropylpyrrolidin-3-yl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 61849236

Frequently Asked Questions

What is the IUPAC name of 5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride?
The IUPAC name of 5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride (CID 169004865) is 5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride.
What is the SMILES notation for 5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride?
The canonical SMILES for 5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride is C(CCN1CCCC1)CSC1=NCC2(CC2)N1.Cl.Cl.
What is the InChIKey of 5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride?
The InChIKey is IFSDJLGNSHXDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S.2ClH/c1-2-8-16(7-1)9-3-4-10-17-12-14-11-13(15-12)5-6-13;;/h1-11H2,(H,14,15);2*1H.
What are the key properties of 5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride?
5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride has a molecular weight of 326.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride is sourced from PubChem (CID 169004865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).