3-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpiperidine-2,6-dione

C13H12IN3O2S — CID 66081342

IUPAC3-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpiperidine-2,6-dione
SMILESCN1C(=O)CCC(n2c(=S)[nH]c3cc(I)ccc32)C1=O
InChIInChI=1S/C13H12IN3O2S/c1-16-11(18)5-4-10(12(16)19)17-9-3-2-7(14)6-8(9)15-13(17)20/h2-3,6,10H,4-5H2,1H3,(H,15,20)
InChIKeyRLHLMNLMDPKPKO-UHFFFAOYSA-N
MW401.23 g/mol
LogP2.62
Rot. Bonds1

About 3-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpiperidine-2,6-dione

3-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpiperidine-2,6-dione (PubChem CID 66081342) has the molecular formula C13H12IN3O2S and a molecular weight of 401.23 g/mol. Its IUPAC name is 3-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name3-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpiperidine-2,6-dione
PubChem CID66081342
Molecular FormulaC13H12IN3O2S
Molecular Weight401.23 g/mol
Exact Mass400.97
IUPAC Name3-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpiperidine-2,6-dione
SMILESCN1C(=O)CCC(n2c(=S)[nH]c3cc(I)ccc32)C1=O
InChIInChI=1S/C13H12IN3O2S/c1-16-11(18)5-4-10(12(16)19)17-9-3-2-7(14)6-8(9)15-13(17)20/h2-3,6,10H,4-5H2,1H3,(H,15,20)
InChIKeyRLHLMNLMDPKPKO-UHFFFAOYSA-N
XLogP2.62
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.23
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpiperidine-2,6-dione?
The IUPAC name of 3-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpiperidine-2,6-dione (CID 66081342) is 3-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpiperidine-2,6-dione.
What is the SMILES notation for 3-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpiperidine-2,6-dione?
The canonical SMILES for 3-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpiperidine-2,6-dione is CN1C(=O)CCC(n2c(=S)[nH]c3cc(I)ccc32)C1=O.
What is the InChIKey of 3-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpiperidine-2,6-dione?
The InChIKey is RLHLMNLMDPKPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3O2S/c1-16-11(18)5-4-10(12(16)19)17-9-3-2-7(14)6-8(9)15-13(17)20/h2-3,6,10H,4-5H2,1H3,(H,15,20).
What are the key properties of 3-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpiperidine-2,6-dione?
3-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpiperidine-2,6-dione has a molecular weight of 401.23 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpiperidine-2,6-dione is sourced from PubChem (CID 66081342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).