N'-[2-(1-adamantyl)acetyl]-4-(methylsulfanylmethyl)benzohydrazide

C21H28N2O2S — CID 7978897

IUPACN'-[2-(1-adamantyl)acetyl]-4-(methylsulfanylmethyl)benzohydrazide
SMILESCSCc1ccc(C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H28N2O2S/c1-26-13-14-2-4-18(5-3-14)20(25)23-22-19(24)12-21-9-15-6-16(10-21)8-17(7-15)11-21/h2-5,15-17H,6-13H2,1H3,(H,22,24)(H,23,25)
InChIKeyZKPPJDADCUUCLV-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.92
Rot. Bonds5

About N'-[2-(1-adamantyl)acetyl]-4-(methylsulfanylmethyl)benzohydrazide

N'-[2-(1-adamantyl)acetyl]-4-(methylsulfanylmethyl)benzohydrazide (PubChem CID 7978897) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is N'-[2-(1-adamantyl)acetyl]-4-(methylsulfanylmethyl)benzohydrazide.

Molecular Properties

Compound NameN'-[2-(1-adamantyl)acetyl]-4-(methylsulfanylmethyl)benzohydrazide
PubChem CID7978897
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC NameN'-[2-(1-adamantyl)acetyl]-4-(methylsulfanylmethyl)benzohydrazide
SMILESCSCc1ccc(C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H28N2O2S/c1-26-13-14-2-4-18(5-3-14)20(25)23-22-19(24)12-21-9-15-6-16(10-21)8-17(7-15)11-21/h2-5,15-17H,6-13H2,1H3,(H,22,24)(H,23,25)
InChIKeyZKPPJDADCUUCLV-UHFFFAOYSA-N
XLogP3.92
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-adamantyl)acetyl]-4-(methylsulfanylmethyl)benzohydrazide?
The IUPAC name of N'-[2-(1-adamantyl)acetyl]-4-(methylsulfanylmethyl)benzohydrazide (CID 7978897) is N'-[2-(1-adamantyl)acetyl]-4-(methylsulfanylmethyl)benzohydrazide.
What is the SMILES notation for N'-[2-(1-adamantyl)acetyl]-4-(methylsulfanylmethyl)benzohydrazide?
The canonical SMILES for N'-[2-(1-adamantyl)acetyl]-4-(methylsulfanylmethyl)benzohydrazide is CSCc1ccc(C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N'-[2-(1-adamantyl)acetyl]-4-(methylsulfanylmethyl)benzohydrazide?
The InChIKey is ZKPPJDADCUUCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-26-13-14-2-4-18(5-3-14)20(25)23-22-19(24)12-21-9-15-6-16(10-21)8-17(7-15)11-21/h2-5,15-17H,6-13H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N'-[2-(1-adamantyl)acetyl]-4-(methylsulfanylmethyl)benzohydrazide?
N'-[2-(1-adamantyl)acetyl]-4-(methylsulfanylmethyl)benzohydrazide has a molecular weight of 372.53 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-adamantyl)acetyl]-4-(methylsulfanylmethyl)benzohydrazide is sourced from PubChem (CID 7978897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).