1-(iodomethyl)-3-methylimidazolidine-2-thione

C5H9IN2S — CID 163955695

IUPAC1-(iodomethyl)-3-methylimidazolidine-2-thione
SMILESCN1CCN(CI)C1=S
InChIInChI=1S/C5H9IN2S/c1-7-2-3-8(4-6)5(7)9/h2-4H2,1H3
InChIKeySDDSMBDWIUVSBZ-UHFFFAOYSA-N
MW256.11 g/mol
LogP0.91
Rot. Bonds1

About 1-(iodomethyl)-3-methylimidazolidine-2-thione

1-(iodomethyl)-3-methylimidazolidine-2-thione (PubChem CID 163955695) has the molecular formula C5H9IN2S and a molecular weight of 256.11 g/mol. Its IUPAC name is 1-(iodomethyl)-3-methylimidazolidine-2-thione.

Molecular Properties

Compound Name1-(iodomethyl)-3-methylimidazolidine-2-thione
PubChem CID163955695
Molecular FormulaC5H9IN2S
Molecular Weight256.11 g/mol
Exact Mass255.95
IUPAC Name1-(iodomethyl)-3-methylimidazolidine-2-thione
SMILESCN1CCN(CI)C1=S
InChIInChI=1S/C5H9IN2S/c1-7-2-3-8(4-6)5(7)9/h2-4H2,1H3
InChIKeySDDSMBDWIUVSBZ-UHFFFAOYSA-N
XLogP0.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.11
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-3-methylimidazolidine-2-thione?
The IUPAC name of 1-(iodomethyl)-3-methylimidazolidine-2-thione (CID 163955695) is 1-(iodomethyl)-3-methylimidazolidine-2-thione.
What is the SMILES notation for 1-(iodomethyl)-3-methylimidazolidine-2-thione?
The canonical SMILES for 1-(iodomethyl)-3-methylimidazolidine-2-thione is CN1CCN(CI)C1=S.
What is the InChIKey of 1-(iodomethyl)-3-methylimidazolidine-2-thione?
The InChIKey is SDDSMBDWIUVSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9IN2S/c1-7-2-3-8(4-6)5(7)9/h2-4H2,1H3.
What are the key properties of 1-(iodomethyl)-3-methylimidazolidine-2-thione?
1-(iodomethyl)-3-methylimidazolidine-2-thione has a molecular weight of 256.11 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-3-methylimidazolidine-2-thione is sourced from PubChem (CID 163955695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).