N,N'-bis(1-adamantyl)-2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide

C34H40N2O2S2 — CID 11786460

IUPACN,N'-bis(1-adamantyl)-2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide
SMILESO=C(c1ccccc1S)N(N(C(=O)c1ccccc1S)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H40N2O2S2/c37-31(27-5-1-3-7-29(27)39)35(33-15-21-9-22(16-33)11-23(10-21)17-33)36(32(38)28-6-2-4-8-30(28)40)34-18-24-12-25(19-34)14-26(13-24)20-34/h1-8,21-26,39-40H,9-20H2
InChIKeyQSXOXOFJOZOUNE-UHFFFAOYSA-N
MW572.84 g/mol
LogP7.70
Rot. Bonds4

About N,N'-bis(1-adamantyl)-2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide

N,N'-bis(1-adamantyl)-2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide (PubChem CID 11786460) has the molecular formula C34H40N2O2S2 and a molecular weight of 572.84 g/mol. Its IUPAC name is N,N'-bis(1-adamantyl)-2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide.

Molecular Properties

Compound NameN,N'-bis(1-adamantyl)-2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide
PubChem CID11786460
Molecular FormulaC34H40N2O2S2
Molecular Weight572.84 g/mol
Exact Mass572.25
IUPAC NameN,N'-bis(1-adamantyl)-2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide
SMILESO=C(c1ccccc1S)N(N(C(=O)c1ccccc1S)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H40N2O2S2/c37-31(27-5-1-3-7-29(27)39)35(33-15-21-9-22(16-33)11-23(10-21)17-33)36(32(38)28-6-2-4-8-30(28)40)34-18-24-12-25(19-34)14-26(13-24)20-34/h1-8,21-26,39-40H,9-20H2
InChIKeyQSXOXOFJOZOUNE-UHFFFAOYSA-N
XLogP7.70
TPSA40.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.84
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(1-adamantyl)-2-(1-adamantylsulfamoyl)benzamide
CID 9956289
2-(1-Adamantyl)-1,2-benzothiazol-3-one
CID 11266129
N-(2-phenylpropan-2-yl)-2-[[2-(2-phenylpropan-2-ylcarbamoyl)phenyl]disulfanyl]benzamide
CID 12100127
N-(1,1-diphenylpropyl)-2-[[2-(1,1-diphenylpropylcarbamoyl)phenyl]disulfanyl]benzamide
CID 20161570
N,N-dibenzyl-2-[[2-(dibenzylcarbamoyl)phenyl]disulfanyl]benzamide
CID 87179307
2,2'-Dithiobis[n-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)-benzamide]
CID 88163524
N-[3-[benzoyl-(3-methyl-1-propan-2-ylcyclohexyl)amino]-1-adamantyl]-N-(3-methyl-1-propan-2-ylcyclohexyl)benzamide
CID 89686841
N-(1-adamantyl)benzamide;N-(1-adamantyl)benzenecarbothioamide
CID 158203240
N-[3-[benzoyl(cyclohexanecarbonyl)amino]-1-adamantyl]-N-(cyclohexanecarbonyl)benzamide
CID 172113180
1-Adamantylazanium;2-(1-adamantylcarbamoyl)benzenesulfinate
CID 2828762
2-(1-Adamantylcarbamoyl)benzenesulfinate
CID 3761401
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-tert-butylbenzamide
CID 8895658

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(1-adamantyl)-2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide?
The IUPAC name of N,N'-bis(1-adamantyl)-2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide (CID 11786460) is N,N'-bis(1-adamantyl)-2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide.
What is the SMILES notation for N,N'-bis(1-adamantyl)-2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide?
The canonical SMILES for N,N'-bis(1-adamantyl)-2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide is O=C(c1ccccc1S)N(N(C(=O)c1ccccc1S)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N,N'-bis(1-adamantyl)-2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide?
The InChIKey is QSXOXOFJOZOUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O2S2/c37-31(27-5-1-3-7-29(27)39)35(33-15-21-9-22(16-33)11-23(10-21)17-33)36(32(38)28-6-2-4-8-30(28)40)34-18-24-12-25(19-34)14-26(13-24)20-34/h1-8,21-26,39-40H,9-20H2.
What are the key properties of N,N'-bis(1-adamantyl)-2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide?
N,N'-bis(1-adamantyl)-2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide has a molecular weight of 572.84 g/mol, XLogP of 7.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(1-adamantyl)-2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide is sourced from PubChem (CID 11786460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).