3-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]thiolan-3-ol;hydroiodide

C9H18IN3OS — CID 120970944

IUPAC3-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]thiolan-3-ol;hydroiodide
SMILESCC1CN=C(NCC2(O)CCSC2)N1.I
InChIInChI=1S/C9H17N3OS.HI/c1-7-4-10-8(12-7)11-5-9(13)2-3-14-6-9;/h7,13H,2-6H2,1H3,(H2,10,11,12);1H
InChIKeyRONLFNICAXSTHW-UHFFFAOYSA-N
MW343.23 g/mol
LogP0.41
Rot. Bonds2

About 3-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]thiolan-3-ol;hydroiodide

3-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]thiolan-3-ol;hydroiodide (PubChem CID 120970944) has the molecular formula C9H18IN3OS and a molecular weight of 343.23 g/mol. Its IUPAC name is 3-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]thiolan-3-ol;hydroiodide.

Molecular Properties

Compound Name3-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]thiolan-3-ol;hydroiodide
PubChem CID120970944
Molecular FormulaC9H18IN3OS
Molecular Weight343.23 g/mol
Exact Mass343.02
IUPAC Name3-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]thiolan-3-ol;hydroiodide
SMILESCC1CN=C(NCC2(O)CCSC2)N1.I
InChIInChI=1S/C9H17N3OS.HI/c1-7-4-10-8(12-7)11-5-9(13)2-3-14-6-9;/h7,13H,2-6H2,1H3,(H2,10,11,12);1H
InChIKeyRONLFNICAXSTHW-UHFFFAOYSA-N
XLogP0.41
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]thiolan-3-ol;hydroiodide?
The IUPAC name of 3-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]thiolan-3-ol;hydroiodide (CID 120970944) is 3-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]thiolan-3-ol;hydroiodide.
What is the SMILES notation for 3-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]thiolan-3-ol;hydroiodide?
The canonical SMILES for 3-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]thiolan-3-ol;hydroiodide is CC1CN=C(NCC2(O)CCSC2)N1.I.
What is the InChIKey of 3-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]thiolan-3-ol;hydroiodide?
The InChIKey is RONLFNICAXSTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS.HI/c1-7-4-10-8(12-7)11-5-9(13)2-3-14-6-9;/h7,13H,2-6H2,1H3,(H2,10,11,12);1H.
What are the key properties of 3-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]thiolan-3-ol;hydroiodide?
3-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]thiolan-3-ol;hydroiodide has a molecular weight of 343.23 g/mol, XLogP of 0.41, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]thiolan-3-ol;hydroiodide is sourced from PubChem (CID 120970944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).