2-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethylsulfanylmethyl]benzonitrile;hydroiodide

C14H19IN4S — CID 120969226

IUPAC2-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethylsulfanylmethyl]benzonitrile;hydroiodide
SMILESCN1CCN=C1NCCSCc1ccccc1C#N.I
InChIInChI=1S/C14H18N4S.HI/c1-18-8-6-16-14(18)17-7-9-19-11-13-5-3-2-4-12(13)10-15;/h2-5H,6-9,11H2,1H3,(H,16,17);1H
InChIKeyIDBYIBIDWXGOEB-UHFFFAOYSA-N
MW402.31 g/mol
LogP2.30
Rot. Bonds5

About 2-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethylsulfanylmethyl]benzonitrile;hydroiodide

2-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethylsulfanylmethyl]benzonitrile;hydroiodide (PubChem CID 120969226) has the molecular formula C14H19IN4S and a molecular weight of 402.31 g/mol. Its IUPAC name is 2-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethylsulfanylmethyl]benzonitrile;hydroiodide.

Molecular Properties

Compound Name2-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethylsulfanylmethyl]benzonitrile;hydroiodide
PubChem CID120969226
Molecular FormulaC14H19IN4S
Molecular Weight402.31 g/mol
Exact Mass402.04
IUPAC Name2-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethylsulfanylmethyl]benzonitrile;hydroiodide
SMILESCN1CCN=C1NCCSCc1ccccc1C#N.I
InChIInChI=1S/C14H18N4S.HI/c1-18-8-6-16-14(18)17-7-9-19-11-13-5-3-2-4-12(13)10-15;/h2-5H,6-9,11H2,1H3,(H,16,17);1H
InChIKeyIDBYIBIDWXGOEB-UHFFFAOYSA-N
XLogP2.30
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methoxyphenyl)ethyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120969157
2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile
CID 123970035
2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl thiohypofluorite
CID 138502696
2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylsulfanylmethyl]benzonitrile
CID 112820590
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide
CID 51197452
N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120971050
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide
CID 47113018
N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120969350
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120969799
2-(3-cyanopropylsulfanylmethyl)benzonitrile
CID 82531261
2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile
CID 66226303
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethylsulfanylmethyl]benzonitrile;hydroiodide?
The IUPAC name of 2-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethylsulfanylmethyl]benzonitrile;hydroiodide (CID 120969226) is 2-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethylsulfanylmethyl]benzonitrile;hydroiodide.
What is the SMILES notation for 2-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethylsulfanylmethyl]benzonitrile;hydroiodide?
The canonical SMILES for 2-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethylsulfanylmethyl]benzonitrile;hydroiodide is CN1CCN=C1NCCSCc1ccccc1C#N.I.
What is the InChIKey of 2-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethylsulfanylmethyl]benzonitrile;hydroiodide?
The InChIKey is IDBYIBIDWXGOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S.HI/c1-18-8-6-16-14(18)17-7-9-19-11-13-5-3-2-4-12(13)10-15;/h2-5H,6-9,11H2,1H3,(H,16,17);1H.
What are the key properties of 2-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethylsulfanylmethyl]benzonitrile;hydroiodide?
2-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethylsulfanylmethyl]benzonitrile;hydroiodide has a molecular weight of 402.31 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethylsulfanylmethyl]benzonitrile;hydroiodide is sourced from PubChem (CID 120969226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).