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

C13H23N3S — CID 169004866

IUPAC5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene
SMILESC(CCN1CCCC1)CSC1=NCC2(CC2)N1
InChIInChI=1S/C13H23N3S/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)
InChIKeyHEEXMSDOUUKTSD-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.09
Rot. Bonds5

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

5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene (PubChem CID 169004866) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene.

Molecular Properties

Compound Name5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene
PubChem CID169004866
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene
SMILESC(CCN1CCCC1)CSC1=NCC2(CC2)N1
InChIInChI=1S/C13H23N3S/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)
InChIKeyHEEXMSDOUUKTSD-UHFFFAOYSA-N
XLogP2.09
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.09
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
(3aS,6aR)-N-cyclopropyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]thiazol-2-amine
CID 67321336
5-(4-Pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene;dihydrochloride
CID 169004865
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
3-[(5,5-Dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-1,3-thiazolidine
CID 175466821
5-cyclopropyl-N-(1-pyrrolidin-1-ylpropan-2-yl)-4,5-dihydro-1,3-thiazol-2-amine
CID 55170832

Frequently Asked Questions

What is the IUPAC name of 5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene?
The IUPAC name of 5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene (CID 169004866) is 5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene.
What is the SMILES notation for 5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene?
The canonical SMILES for 5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene is C(CCN1CCCC1)CSC1=NCC2(CC2)N1.
What is the InChIKey of 5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene?
The InChIKey is HEEXMSDOUUKTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/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).
What are the key properties of 5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene?
5-(4-pyrrolidin-1-ylbutylsulfanyl)-4,6-diazaspiro[2.4]hept-5-ene has a molecular weight of 253.41 g/mol, XLogP of 2.09, 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 is sourced from PubChem (CID 169004866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).