3-[[2-(1,3-thiazol-2-ylmethyl)imidazol-1-yl]methyl]benzenecarboximidamide

C15H15N5S — CID 82558265

IUPAC3-[[2-(1,3-thiazol-2-ylmethyl)imidazol-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Cn2ccnc2Cc2nccs2)c1
InChIInChI=1S/C15H15N5S/c16-15(17)12-3-1-2-11(8-12)10-20-6-4-18-13(20)9-14-19-5-7-21-14/h1-8H,9-10H2,(H3,16,17)
InChIKeyRZVWUMOGSDCGMF-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.26
Rot. Bonds5

About 3-[[2-(1,3-thiazol-2-ylmethyl)imidazol-1-yl]methyl]benzenecarboximidamide

3-[[2-(1,3-thiazol-2-ylmethyl)imidazol-1-yl]methyl]benzenecarboximidamide (PubChem CID 82558265) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is 3-[[2-(1,3-thiazol-2-ylmethyl)imidazol-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[2-(1,3-thiazol-2-ylmethyl)imidazol-1-yl]methyl]benzenecarboximidamide
PubChem CID82558265
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name3-[[2-(1,3-thiazol-2-ylmethyl)imidazol-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Cn2ccnc2Cc2nccs2)c1
InChIInChI=1S/C15H15N5S/c16-15(17)12-3-1-2-11(8-12)10-20-6-4-18-13(20)9-14-19-5-7-21-14/h1-8H,9-10H2,(H3,16,17)
InChIKeyRZVWUMOGSDCGMF-UHFFFAOYSA-N
XLogP2.26
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(3,5-difluorophenyl)imidazol-1-yl]methyl]benzenecarboximidamide
CID 82559847
3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide
CID 19689343
3-(benzimidazol-1-ylmethyl)benzenecarboximidamide;trihydrochloride
CID 47002397
methyl 3-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]benzoate
CID 82560942
3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzoic acid
CID 82559941
3-[[2-[(2-chlorophenyl)methyl]imidazol-1-yl]methyl]benzoic acid
CID 82560021
3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558759
4-[(2-ethylimidazol-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106791090
3-[[methyl(pyridin-4-yl)amino]methyl]benzenecarboximidamide
CID 62968427
3-[(4-ethoxypyrazol-1-yl)methyl]benzenecarboximidamide
CID 114274034
3-[(tert-butylamino)methyl]benzenecarboximidamide
CID 163795813
2-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzenecarboximidamide
CID 82558374

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-thiazol-2-ylmethyl)imidazol-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[2-(1,3-thiazol-2-ylmethyl)imidazol-1-yl]methyl]benzenecarboximidamide (CID 82558265) is 3-[[2-(1,3-thiazol-2-ylmethyl)imidazol-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[2-(1,3-thiazol-2-ylmethyl)imidazol-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[2-(1,3-thiazol-2-ylmethyl)imidazol-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(Cn2ccnc2Cc2nccs2)c1.
What is the InChIKey of 3-[[2-(1,3-thiazol-2-ylmethyl)imidazol-1-yl]methyl]benzenecarboximidamide?
The InChIKey is RZVWUMOGSDCGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c16-15(17)12-3-1-2-11(8-12)10-20-6-4-18-13(20)9-14-19-5-7-21-14/h1-8H,9-10H2,(H3,16,17).
What are the key properties of 3-[[2-(1,3-thiazol-2-ylmethyl)imidazol-1-yl]methyl]benzenecarboximidamide?
3-[[2-(1,3-thiazol-2-ylmethyl)imidazol-1-yl]methyl]benzenecarboximidamide has a molecular weight of 297.39 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-thiazol-2-ylmethyl)imidazol-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 82558265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).