3-[(1-ethylpyrrolidin-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione

C14H18IN3S — CID 66064511

IUPAC3-[(1-ethylpyrrolidin-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione
SMILESCCN1CCCC1Cn1c(=S)[nH]c2cc(I)ccc21
InChIInChI=1S/C14H18IN3S/c1-2-17-7-3-4-11(17)9-18-13-6-5-10(15)8-12(13)16-14(18)19/h5-6,8,11H,2-4,7,9H2,1H3,(H,16,19)
InChIKeyUNPHUJZSJMVNNX-UHFFFAOYSA-N
MW387.29 g/mol
LogP3.79
Rot. Bonds3

About 3-[(1-ethylpyrrolidin-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione

3-[(1-ethylpyrrolidin-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione (PubChem CID 66064511) has the molecular formula C14H18IN3S and a molecular weight of 387.29 g/mol. Its IUPAC name is 3-[(1-ethylpyrrolidin-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(1-ethylpyrrolidin-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione
PubChem CID66064511
Molecular FormulaC14H18IN3S
Molecular Weight387.29 g/mol
Exact Mass387.03
IUPAC Name3-[(1-ethylpyrrolidin-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione
SMILESCCN1CCCC1Cn1c(=S)[nH]c2cc(I)ccc21
InChIInChI=1S/C14H18IN3S/c1-2-17-7-3-4-11(17)9-18-13-6-5-10(15)8-12(13)16-14(18)19/h5-6,8,11H,2-4,7,9H2,1H3,(H,16,19)
InChIKeyUNPHUJZSJMVNNX-UHFFFAOYSA-N
XLogP3.79
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-iodo-3-(thian-4-ylmethyl)-1H-benzimidazole-2-thione
CID 113487852
6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione
CID 66081717
3-[(1-ethylpiperidin-2-yl)methyl]-6-hydroxy-1H-benzimidazol-2-one
CID 117207356
3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione
CID 66081886
3-hexyl-6-iodo-1H-benzimidazole-2-thione
CID 66081531
3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione
CID 66081336
6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione
CID 80585764
3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione
CID 66063923
3-ethyl-6-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302070
5-chloro-3-[(1-ethylpiperidin-2-yl)methyl]-1H-benzimidazol-2-one
CID 117208083
6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione
CID 66063932
6-iodo-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazole-2-thione
CID 66081315

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpyrrolidin-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(1-ethylpyrrolidin-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione (CID 66064511) is 3-[(1-ethylpyrrolidin-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(1-ethylpyrrolidin-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(1-ethylpyrrolidin-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione is CCN1CCCC1Cn1c(=S)[nH]c2cc(I)ccc21.
What is the InChIKey of 3-[(1-ethylpyrrolidin-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is UNPHUJZSJMVNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3S/c1-2-17-7-3-4-11(17)9-18-13-6-5-10(15)8-12(13)16-14(18)19/h5-6,8,11H,2-4,7,9H2,1H3,(H,16,19).
What are the key properties of 3-[(1-ethylpyrrolidin-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione?
3-[(1-ethylpyrrolidin-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 387.29 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrrolidin-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 66064511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).