N'-[2-(1-adamantyl)acetyl]-2-(4-nitrophenyl)sulfanylpropanehydrazide

C21H27N3O4S — CID 55360255

IUPACN'-[2-(1-adamantyl)acetyl]-2-(4-nitrophenyl)sulfanylpropanehydrazide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27N3O4S/c1-13(29-18-4-2-17(3-5-18)24(27)28)20(26)23-22-19(25)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,13-16H,6-12H2,1H3,(H,22,25)(H,23,26)
InChIKeyMHHZXLXAFALOQV-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.83
Rot. Bonds6

About N'-[2-(1-adamantyl)acetyl]-2-(4-nitrophenyl)sulfanylpropanehydrazide

N'-[2-(1-adamantyl)acetyl]-2-(4-nitrophenyl)sulfanylpropanehydrazide (PubChem CID 55360255) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N'-[2-(1-adamantyl)acetyl]-2-(4-nitrophenyl)sulfanylpropanehydrazide.

Molecular Properties

Compound NameN'-[2-(1-adamantyl)acetyl]-2-(4-nitrophenyl)sulfanylpropanehydrazide
PubChem CID55360255
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN'-[2-(1-adamantyl)acetyl]-2-(4-nitrophenyl)sulfanylpropanehydrazide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27N3O4S/c1-13(29-18-4-2-17(3-5-18)24(27)28)20(26)23-22-19(25)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,13-16H,6-12H2,1H3,(H,22,25)(H,23,26)
InChIKeyMHHZXLXAFALOQV-UHFFFAOYSA-N
XLogP3.83
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(dicyclopropylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 24620724
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
4-bromo-1-methyl-N'-[2-(4-nitrophenyl)sulfanylpropanoyl]pyrrole-2-carbohydrazide
CID 55451726
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
2-(1-adamantyl)-N'-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]acetohydrazide
CID 4832374
3-hydroxy-N'-[(2R)-2-(4-nitrophenyl)sulfanylpropanoyl]benzohydrazide
CID 40953039
(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 9308962
(2R)-N'-[2-(1-adamantyl)acetyl]-2-phenoxypropanehydrazide
CID 7742298
2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 84941999
2-(4-fluorophenoxy)-N'-[2-(4-nitrophenyl)sulfanylpropanoyl]propanehydrazide
CID 55376670
1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea
CID 17388065
N'-[2-(1-adamantyl)acetyl]-3,3,3-trifluoro-2-methylpropanehydrazide
CID 75533847

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-adamantyl)acetyl]-2-(4-nitrophenyl)sulfanylpropanehydrazide?
The IUPAC name of N'-[2-(1-adamantyl)acetyl]-2-(4-nitrophenyl)sulfanylpropanehydrazide (CID 55360255) is N'-[2-(1-adamantyl)acetyl]-2-(4-nitrophenyl)sulfanylpropanehydrazide.
What is the SMILES notation for N'-[2-(1-adamantyl)acetyl]-2-(4-nitrophenyl)sulfanylpropanehydrazide?
The canonical SMILES for N'-[2-(1-adamantyl)acetyl]-2-(4-nitrophenyl)sulfanylpropanehydrazide is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NNC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-[2-(1-adamantyl)acetyl]-2-(4-nitrophenyl)sulfanylpropanehydrazide?
The InChIKey is MHHZXLXAFALOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-13(29-18-4-2-17(3-5-18)24(27)28)20(26)23-22-19(25)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,13-16H,6-12H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N'-[2-(1-adamantyl)acetyl]-2-(4-nitrophenyl)sulfanylpropanehydrazide?
N'-[2-(1-adamantyl)acetyl]-2-(4-nitrophenyl)sulfanylpropanehydrazide has a molecular weight of 417.53 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-adamantyl)acetyl]-2-(4-nitrophenyl)sulfanylpropanehydrazide is sourced from PubChem (CID 55360255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).