3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide

C12H16N4O2S — CID 43187638

IUPAC3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide
SMILESCCOc1ccc2nc(SCC/C(N)=N/O)[nH]c2c1
InChIInChI=1S/C12H16N4O2S/c1-2-18-8-3-4-9-10(7-8)15-12(14-9)19-6-5-11(13)16-17/h3-4,7,17H,2,5-6H2,1H3,(H2,13,16)(H,14,15)
InChIKeyBEMFVOINULEDGM-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.19
Rot. Bonds6

About 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide

3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide (PubChem CID 43187638) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide
PubChem CID43187638
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide
SMILESCCOc1ccc2nc(SCC/C(N)=N/O)[nH]c2c1
InChIInChI=1S/C12H16N4O2S/c1-2-18-8-3-4-9-10(7-8)15-12(14-9)19-6-5-11(13)16-17/h3-4,7,17H,2,5-6H2,1H3,(H2,13,16)(H,14,15)
InChIKeyBEMFVOINULEDGM-UHFFFAOYSA-N
XLogP2.19
TPSA96.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 5169709
N'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide
CID 76905937
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol
CID 64820862
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine
CID 10314534
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
5-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]pentanehydrazide
CID 63582635
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide
CID 43369001
2-amino-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropan-1-ol
CID 64821084
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-propylpropan-1-amine
CID 61385799
4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine
CID 64621940

Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide (CID 43187638) is 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide is CCOc1ccc2nc(SCC/C(N)=N/O)[nH]c2c1.
What is the InChIKey of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide?
The InChIKey is BEMFVOINULEDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-2-18-8-3-4-9-10(7-8)15-12(14-9)19-6-5-11(13)16-17/h3-4,7,17H,2,5-6H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide?
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide has a molecular weight of 280.35 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide is sourced from PubChem (CID 43187638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).