(3aS,7aS)-3-(pyrrolidin-1-ium-1-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione

C12H22N3S+ — CID 6948401

IUPAC(3aS,7aS)-3-(pyrrolidin-1-ium-1-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione
SMILESS=C1N[C@H]2CCCC[C@@H]2N1C[NH+]1CCCC1
InChIInChI=1S/C12H21N3S/c16-12-13-10-5-1-2-6-11(10)15(12)9-14-7-3-4-8-14/h10-11H,1-9H2,(H,13,16)/p+1/t10-,11-/m0/s1
InChIKeyJFHUKDUHJMPSOQ-QWRGUYRKSA-O
MW240.40 g/mol
LogP0.12
Rot. Bonds2

About (3aS,7aS)-3-(pyrrolidin-1-ium-1-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione

(3aS,7aS)-3-(pyrrolidin-1-ium-1-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione (PubChem CID 6948401) has the molecular formula C12H22N3S+ and a molecular weight of 240.40 g/mol. Its IUPAC name is (3aS,7aS)-3-(pyrrolidin-1-ium-1-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name(3aS,7aS)-3-(pyrrolidin-1-ium-1-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione
PubChem CID6948401
Molecular FormulaC12H22N3S+
Molecular Weight240.40 g/mol
Exact Mass240.15
IUPAC Name(3aS,7aS)-3-(pyrrolidin-1-ium-1-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione
SMILESS=C1N[C@H]2CCCC[C@@H]2N1C[NH+]1CCCC1
InChIInChI=1S/C12H21N3S/c16-12-13-10-5-1-2-6-11(10)15(12)9-14-7-3-4-8-14/h10-11H,1-9H2,(H,13,16)/p+1/t10-,11-/m0/s1
InChIKeyJFHUKDUHJMPSOQ-QWRGUYRKSA-O
XLogP0.12
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.40
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS,7aS)-3-(pyrrolidin-1-ium-1-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione
CID 39358818
4,5-dimethyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione
CID 7258138
3-(2-methoxyethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
CID 90039232
(3aR,6aS)-5,5-dioxo-3-pentyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 7138828
1-cyclopentyl-3-[[(3S)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4,5-dimethylimidazole-2-thione
CID 9232034
3-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 3832144
3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2-thione
CID 6951040
9-(piperidin-1-ium-1-ylmethyl)-3H-purine-6-thione
CID 3433985
1-cyclopentyl-3-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-4,5-dimethylimidazole-2-thione
CID 9279623
2-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-N,N-dimethylethanamine
CID 102571338
(3aR,7aR)-3-(1-hydroxy-2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 10880685
3-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 67986591

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3-(pyrrolidin-1-ium-1-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione?
The IUPAC name of (3aS,7aS)-3-(pyrrolidin-1-ium-1-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione (CID 6948401) is (3aS,7aS)-3-(pyrrolidin-1-ium-1-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione.
What is the SMILES notation for (3aS,7aS)-3-(pyrrolidin-1-ium-1-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione?
The canonical SMILES for (3aS,7aS)-3-(pyrrolidin-1-ium-1-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione is S=C1N[C@H]2CCCC[C@@H]2N1C[NH+]1CCCC1.
What is the InChIKey of (3aS,7aS)-3-(pyrrolidin-1-ium-1-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione?
The InChIKey is JFHUKDUHJMPSOQ-QWRGUYRKSA-O. The full InChI is InChI=1S/C12H21N3S/c16-12-13-10-5-1-2-6-11(10)15(12)9-14-7-3-4-8-14/h10-11H,1-9H2,(H,13,16)/p+1/t10-,11-/m0/s1.
What are the key properties of (3aS,7aS)-3-(pyrrolidin-1-ium-1-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione?
(3aS,7aS)-3-(pyrrolidin-1-ium-1-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione has a molecular weight of 240.40 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3-(pyrrolidin-1-ium-1-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione is sourced from PubChem (CID 6948401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).