N'-hydroxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanimidamide

C11H14N4O2S — CID 76915209

IUPACN'-hydroxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanimidamide
SMILESCOc1ccc2nc(SC(C)C(N)=NO)[nH]c2c1
InChIInChI=1S/C11H14N4O2S/c1-6(10(12)15-16)18-11-13-8-4-3-7(17-2)5-9(8)14-11/h3-6,16H,1-2H3,(H2,12,15)(H,13,14)
InChIKeyOGMUPKDRJBXPKB-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.80
Rot. Bonds4

About N'-hydroxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanimidamide

N'-hydroxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanimidamide (PubChem CID 76915209) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is N'-hydroxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanimidamide
PubChem CID76915209
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC NameN'-hydroxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanimidamide
SMILESCOc1ccc2nc(SC(C)C(N)=NO)[nH]c2c1
InChIInChI=1S/C11H14N4O2S/c1-6(10(12)15-16)18-11-13-8-4-3-7(17-2)5-9(8)14-11/h3-6,16H,1-2H3,(H2,12,15)(H,13,14)
InChIKeyOGMUPKDRJBXPKB-UHFFFAOYSA-N
XLogP1.80
TPSA96.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.80
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

4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide
CID 40720274
N-(4-acetamidophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 4817499
(2S)-1-(azepan-1-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-one
CID 40668059
6-methoxy-2-(1-phenylethylsulfanyl)-1H-benzimidazole
CID 112775399
(2S)-2-(4-fluorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 40808613
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 46620838
N-[4-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]phenyl]acetamide
CID 84602064
1-[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]imidazolidin-2-one
CID 40667918
(2S)-N-benzyl-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 7152425
ethyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanoate
CID 79004757
N'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide
CID 76905937
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
CID 42985395

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanimidamide?
The IUPAC name of N'-hydroxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanimidamide (CID 76915209) is N'-hydroxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanimidamide.
What is the SMILES notation for N'-hydroxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanimidamide?
The canonical SMILES for N'-hydroxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanimidamide is COc1ccc2nc(SC(C)C(N)=NO)[nH]c2c1.
What is the InChIKey of N'-hydroxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanimidamide?
The InChIKey is OGMUPKDRJBXPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-6(10(12)15-16)18-11-13-8-4-3-7(17-2)5-9(8)14-11/h3-6,16H,1-2H3,(H2,12,15)(H,13,14).
What are the key properties of N'-hydroxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanimidamide?
N'-hydroxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanimidamide has a molecular weight of 266.33 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanimidamide is sourced from PubChem (CID 76915209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).