4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide

C25H24N4O2S — CID 46472312

IUPAC4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide
SMILESO=C(CCCc1ccccc1)NNC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C25H24N4O2S/c30-23(12-6-9-18-7-2-1-3-8-18)28-29-24(31)20-15-13-19(14-16-20)17-32-25-26-21-10-4-5-11-22(21)27-25/h1-5,7-8,10-11,13-16H,6,9,12,17H2,(H,26,27)(H,28,30)(H,29,31)
InChIKeyDPKXBGRUJWRGBJ-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.64
Rot. Bonds8

About 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide (PubChem CID 46472312) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide
PubChem CID46472312
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide
SMILESO=C(CCCc1ccccc1)NNC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C25H24N4O2S/c30-23(12-6-9-18-7-2-1-3-8-18)28-29-24(31)20-15-13-19(14-16-20)17-32-25-26-21-10-4-5-11-22(21)27-25/h1-5,7-8,10-11,13-16H,6,9,12,17H2,(H,26,27)(H,28,30)(H,29,31)
InChIKeyDPKXBGRUJWRGBJ-UHFFFAOYSA-N
XLogP4.64
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-phenylbenzohydrazide
CID 78774579
N-[4-[2-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-4-oxobutan-2-yl]benzamide
CID 46525583
N-[2-[2-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
CID 24647425
N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzohydrazide
CID 2412655
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide
CID 30238564
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide
CID 29410900
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-6-oxo-1H-pyridazine-3-carbohydrazide
CID 29410898
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 2088527
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(benzylideneamino)benzamide
CID 4033164
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-2-sulfanylidene-1H-pyridine-3-carbohydrazide
CID 18287085
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-4-ethylthiadiazole-5-carbohydrazide
CID 29411110
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]oxolane-2-carbohydrazide
CID 42905169

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide (CID 46472312) is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide is O=C(CCCc1ccccc1)NNC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide?
The InChIKey is DPKXBGRUJWRGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c30-23(12-6-9-18-7-2-1-3-8-18)28-29-24(31)20-15-13-19(14-16-20)17-32-25-26-21-10-4-5-11-22(21)27-25/h1-5,7-8,10-11,13-16H,6,9,12,17H2,(H,26,27)(H,28,30)(H,29,31).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide?
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide has a molecular weight of 444.56 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide is sourced from PubChem (CID 46472312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).