N'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide

C13H18N4O2S — CID 76905937

IUPACN'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide
SMILESCOc1ccc2nc(SCCCCC(N)=NO)[nH]c2c1
InChIInChI=1S/C13H18N4O2S/c1-19-9-5-6-10-11(8-9)16-13(15-10)20-7-3-2-4-12(14)17-18/h5-6,8,18H,2-4,7H2,1H3,(H2,14,17)(H,15,16)
InChIKeyJXKUBFQXNRTSJZ-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.58
Rot. Bonds7

About N'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide

N'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide (PubChem CID 76905937) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is N'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide.

Molecular Properties

Compound NameN'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide
PubChem CID76905937
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC NameN'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide
SMILESCOc1ccc2nc(SCCCCC(N)=NO)[nH]c2c1
InChIInChI=1S/C13H18N4O2S/c1-19-9-5-6-10-11(8-9)16-13(15-10)20-7-3-2-4-12(14)17-18/h5-6,8,18H,2-4,7H2,1H3,(H2,14,17)(H,15,16)
InChIKeyJXKUBFQXNRTSJZ-UHFFFAOYSA-N
XLogP2.58
TPSA96.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 62229190
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide
CID 43187638
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide
CID 141040481
3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine
CID 61386487
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole
CID 63655056
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine
CID 62585236
2-amino-2-ethyl-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 106810924
2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole
CID 61397241
N-ethyl-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]hexan-2-amine
CID 64647947
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 62583196
5-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]pentanehydrazide
CID 63582635

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide?
The IUPAC name of N'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide (CID 76905937) is N'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide.
What is the SMILES notation for N'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide?
The canonical SMILES for N'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide is COc1ccc2nc(SCCCCC(N)=NO)[nH]c2c1.
What is the InChIKey of N'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide?
The InChIKey is JXKUBFQXNRTSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-19-9-5-6-10-11(8-9)16-13(15-10)20-7-3-2-4-12(14)17-18/h5-6,8,18H,2-4,7H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of N'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide?
N'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide has a molecular weight of 294.38 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide is sourced from PubChem (CID 76905937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).