N-dibenzofuran-2-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-amine iodide

C16H14I2N2OS — CID 17132653

IUPACN-dibenzofuran-2-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-amine iodide
SMILESICC1C[NH+]=C(Nc2ccc3oc4ccccc4c3c2)S1.[I-]
InChIInChI=1S/C16H13IN2OS.HI/c17-8-11-9-18-16(21-11)19-10-5-6-15-13(7-10)12-3-1-2-4-14(12)20-15;/h1-7,11H,8-9H2,(H,18,19);1H
InChIKeyRZAROHRGBRMURE-UHFFFAOYSA-N
MW536.18 g/mol
LogP-0.01
Rot. Bonds2

About N-dibenzofuran-2-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-amine iodide

N-dibenzofuran-2-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-amine iodide (PubChem CID 17132653) has the molecular formula C16H14I2N2OS and a molecular weight of 536.18 g/mol. Its IUPAC name is N-dibenzofuran-2-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-amine iodide.

Molecular Properties

Compound NameN-dibenzofuran-2-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-amine iodide
PubChem CID17132653
Molecular FormulaC16H14I2N2OS
Molecular Weight536.18 g/mol
Exact Mass535.89
IUPAC NameN-dibenzofuran-2-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-amine iodide
SMILESICC1C[NH+]=C(Nc2ccc3oc4ccccc4c3c2)S1.[I-]
InChIInChI=1S/C16H13IN2OS.HI/c17-8-11-9-18-16(21-11)19-10-5-6-15-13(7-10)12-3-1-2-4-14(12)20-15;/h1-7,11H,8-9H2,(H,18,19);1H
InChIKeyRZAROHRGBRMURE-UHFFFAOYSA-N
XLogP-0.01
TPSA39.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.18
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-2-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-amine iodide?
The IUPAC name of N-dibenzofuran-2-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-amine iodide (CID 17132653) is N-dibenzofuran-2-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-amine iodide.
What is the SMILES notation for N-dibenzofuran-2-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-amine iodide?
The canonical SMILES for N-dibenzofuran-2-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-amine iodide is ICC1C[NH+]=C(Nc2ccc3oc4ccccc4c3c2)S1.[I-].
What is the InChIKey of N-dibenzofuran-2-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-amine iodide?
The InChIKey is RZAROHRGBRMURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN2OS.HI/c17-8-11-9-18-16(21-11)19-10-5-6-15-13(7-10)12-3-1-2-4-14(12)20-15;/h1-7,11H,8-9H2,(H,18,19);1H.
What are the key properties of N-dibenzofuran-2-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-amine iodide?
N-dibenzofuran-2-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-amine iodide has a molecular weight of 536.18 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-2-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-amine iodide is sourced from PubChem (CID 17132653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).