hydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate

C11H14N4O2S — CID 66339533

IUPAChydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
SMILESCc1ccc2nc(SCCC(=O)ONN)[nH]c2c1
InChIInChI=1S/C11H14N4O2S/c1-7-2-3-8-9(6-7)14-11(13-8)18-5-4-10(16)17-15-12/h2-3,6,15H,4-5,12H2,1H3,(H,13,14)
InChIKeyGUHFLNBXKQZSBQ-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.28
Rot. Bonds5

About hydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate

hydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate (PubChem CID 66339533) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is hydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namehydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
PubChem CID66339533
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Namehydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
SMILESCc1ccc2nc(SCCC(=O)ONN)[nH]c2c1
InChIInChI=1S/C11H14N4O2S/c1-7-2-3-8-9(6-7)14-11(13-8)18-5-4-10(16)17-15-12/h2-3,6,15H,4-5,12H2,1H3,(H,13,14)
InChIKeyGUHFLNBXKQZSBQ-UHFFFAOYSA-N
XLogP1.28
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 37314683
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol
CID 64806936
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
methyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62874609
ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate
CID 69139924
ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62875441
methyl 2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62875615
2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid
CID 62873921
2-(ethylamino)-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 62874770
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline
CID 63517780

Frequently Asked Questions

What is the IUPAC name of hydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate?
The IUPAC name of hydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate (CID 66339533) is hydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for hydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for hydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate is Cc1ccc2nc(SCCC(=O)ONN)[nH]c2c1.
What is the InChIKey of hydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate?
The InChIKey is GUHFLNBXKQZSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-7-2-3-8-9(6-7)14-11(13-8)18-5-4-10(16)17-15-12/h2-3,6,15H,4-5,12H2,1H3,(H,13,14).
What are the key properties of hydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate?
hydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate has a molecular weight of 266.33 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 66339533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).