4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide

C11H13N3O2S — CID 165347848

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide
SMILESO=C(CCCSc1nc2ccccc2[nH]1)NO
InChIInChI=1S/C11H13N3O2S/c15-10(14-16)6-3-7-17-11-12-8-4-1-2-5-9(8)13-11/h1-2,4-5,16H,3,6-7H2,(H,12,13)(H,14,15)
InChIKeyQMKIHHYWNUPCJR-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.94
Rot. Bonds5

About 4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide

4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide (PubChem CID 165347848) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide
PubChem CID165347848
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide
SMILESO=C(CCCSc1nc2ccccc2[nH]1)NO
InChIInChI=1S/C11H13N3O2S/c15-10(14-16)6-3-7-17-11-12-8-4-1-2-5-9(8)13-11/h1-2,4-5,16H,3,6-7H2,(H,12,13)(H,14,15)
InChIKeyQMKIHHYWNUPCJR-UHFFFAOYSA-N
XLogP1.94
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-phenylphenyl)butanamide
CID 8001742
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
CID 46784599
4-(1H-benzimidazol-2-ylsulfanyl)-N-(2,4-difluorophenyl)butanamide
CID 22633522
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439
9-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methylsulfanyl-3-pyridinyl)nonanamide
CID 22592209
4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylbutanamide
CID 24982993
4-(1H-benzimidazol-2-ylsulfanyl)-N-[1-(4-sulfamoylphenyl)ethyl]butanamide
CID 42905650
4-(1H-benzimidazol-2-ylsulfanyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 2102486
3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 61386461
2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole
CID 20685286

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide (CID 165347848) is 4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide is O=C(CCCSc1nc2ccccc2[nH]1)NO.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide?
The InChIKey is QMKIHHYWNUPCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c15-10(14-16)6-3-7-17-11-12-8-4-1-2-5-9(8)13-11/h1-2,4-5,16H,3,6-7H2,(H,12,13)(H,14,15).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide?
4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide has a molecular weight of 251.31 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide is sourced from PubChem (CID 165347848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).