2-(1-methyl-4,5-dihydroimidazol-2-yl)propanethial

C7H12N2S — CID 139372207

IUPAC2-(1-methyl-4,5-dihydroimidazol-2-yl)propanethial
SMILESCC(C=S)C1=NCCN1C
InChIInChI=1S/C7H12N2S/c1-6(5-10)7-8-3-4-9(7)2/h5-6H,3-4H2,1-2H3
InChIKeyIJMVAVPLZLQTPQ-UHFFFAOYSA-N
MW156.25 g/mol
LogP0.97
Rot. Bonds2

About 2-(1-methyl-4,5-dihydroimidazol-2-yl)propanethial

2-(1-methyl-4,5-dihydroimidazol-2-yl)propanethial (PubChem CID 139372207) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-(1-methyl-4,5-dihydroimidazol-2-yl)propanethial.

Molecular Properties

Compound Name2-(1-methyl-4,5-dihydroimidazol-2-yl)propanethial
PubChem CID139372207
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name2-(1-methyl-4,5-dihydroimidazol-2-yl)propanethial
SMILESCC(C=S)C1=NCCN1C
InChIInChI=1S/C7H12N2S/c1-6(5-10)7-8-3-4-9(7)2/h5-6H,3-4H2,1-2H3
InChIKeyIJMVAVPLZLQTPQ-UHFFFAOYSA-N
XLogP0.97
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Isopropyl-1-methyl-4,5-dihydro-1h-imidazole
CID 20484726
1-Methyl-4,5-dihydroimidazole-2-carbothialdehyde;hydroiodide
CID 20298170
2-(2-Propan-2-yl-4,5-dihydroimidazol-1-yl)ethanethiol;dihydrochloride
CID 175484683
2-(1,3-Dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioate
CID 15400895
2-(1,3-Dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioic acid
CID 15400896
1-Methyl-4,5-dihydroimidazole-2-carbothialdehyde
CID 20298171
1-methyl-2-propan-2-yl-4H-imidazole-5-thione
CID 159062890
2-(2-Propan-2-yl-4,5-dihydroimidazol-1-yl)ethanethiol
CID 175484684

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-4,5-dihydroimidazol-2-yl)propanethial?
The IUPAC name of 2-(1-methyl-4,5-dihydroimidazol-2-yl)propanethial (CID 139372207) is 2-(1-methyl-4,5-dihydroimidazol-2-yl)propanethial.
What is the SMILES notation for 2-(1-methyl-4,5-dihydroimidazol-2-yl)propanethial?
The canonical SMILES for 2-(1-methyl-4,5-dihydroimidazol-2-yl)propanethial is CC(C=S)C1=NCCN1C.
What is the InChIKey of 2-(1-methyl-4,5-dihydroimidazol-2-yl)propanethial?
The InChIKey is IJMVAVPLZLQTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-6(5-10)7-8-3-4-9(7)2/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-(1-methyl-4,5-dihydroimidazol-2-yl)propanethial?
2-(1-methyl-4,5-dihydroimidazol-2-yl)propanethial has a molecular weight of 156.25 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-4,5-dihydroimidazol-2-yl)propanethial is sourced from PubChem (CID 139372207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).