3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-methyl-1H-imidazole-2-thione

C11H17N3S — CID 81336087

IUPAC3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(C2CCN3CCCC23)c(=S)[nH]1
InChIInChI=1S/C11H17N3S/c1-8-7-14(11(15)12-8)10-4-6-13-5-2-3-9(10)13/h7,9-10H,2-6H2,1H3,(H,12,15)
InChIKeyDKSRBVHGSPYGPU-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.26
Rot. Bonds1

About 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-methyl-1H-imidazole-2-thione

3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-methyl-1H-imidazole-2-thione (PubChem CID 81336087) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-methyl-1H-imidazole-2-thione
PubChem CID81336087
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(C2CCN3CCCC23)c(=S)[nH]1
InChIInChI=1S/C11H17N3S/c1-8-7-14(11(15)12-8)10-4-6-13-5-2-3-9(10)13/h7,9-10H,2-6H2,1H3,(H,12,15)
InChIKeyDKSRBVHGSPYGPU-UHFFFAOYSA-N
XLogP2.26
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 81335505
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CID 81335487
3-cyclooctyl-5-methyl-1H-imidazole-2-thione
CID 81336302
5-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-imidazole-2-thione
CID 81335396
1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-N-methylimidazol-2-amine
CID 106566144
6-bromo-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306175
1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methyl-N-prop-2-enylimidazol-2-amine
CID 106566166
N-butyl-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylimidazol-2-amine
CID 106566157
(1R)-1-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)imidazol-4-yl]ethanamine
CID 104942556
1-(1,5-diazocan-1-yl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 54977827
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5,7-difluoro-1H-benzimidazole-2-thione
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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-methyl-1H-imidazole-2-thione (CID 81336087) is 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-methyl-1H-imidazole-2-thione is Cc1cn(C2CCN3CCCC23)c(=S)[nH]1.
What is the InChIKey of 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-methyl-1H-imidazole-2-thione?
The InChIKey is DKSRBVHGSPYGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-8-7-14(11(15)12-8)10-4-6-13-5-2-3-9(10)13/h7,9-10H,2-6H2,1H3,(H,12,15).
What are the key properties of 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-methyl-1H-imidazole-2-thione?
3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-methyl-1H-imidazole-2-thione has a molecular weight of 223.34 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81336087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).