4-[2-(4-aminobutan-2-ylsulfanyl)ethoxy]benzohydrazide

C13H21N3O2S — CID 66225349

IUPAC4-[2-(4-aminobutan-2-ylsulfanyl)ethoxy]benzohydrazide
SMILESCC(CCN)SCCOc1ccc(C(=O)NN)cc1
InChIInChI=1S/C13H21N3O2S/c1-10(6-7-14)19-9-8-18-12-4-2-11(3-5-12)13(17)16-15/h2-5,10H,6-9,14-15H2,1H3,(H,16,17)
InChIKeyXPKSBVIDMSHEPI-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.14
Rot. Bonds8

About 4-[2-(4-aminobutan-2-ylsulfanyl)ethoxy]benzohydrazide

4-[2-(4-aminobutan-2-ylsulfanyl)ethoxy]benzohydrazide (PubChem CID 66225349) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-[2-(4-aminobutan-2-ylsulfanyl)ethoxy]benzohydrazide.

Molecular Properties

Compound Name4-[2-(4-aminobutan-2-ylsulfanyl)ethoxy]benzohydrazide
PubChem CID66225349
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name4-[2-(4-aminobutan-2-ylsulfanyl)ethoxy]benzohydrazide
SMILESCC(CCN)SCCOc1ccc(C(=O)NN)cc1
InChIInChI=1S/C13H21N3O2S/c1-10(6-7-14)19-9-8-18-12-4-2-11(3-5-12)13(17)16-15/h2-5,10H,6-9,14-15H2,1H3,(H,16,17)
InChIKeyXPKSBVIDMSHEPI-UHFFFAOYSA-N
XLogP1.14
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-butan-2-ylsulfanylethoxy)benzohydrazide
CID 63580821
4-(2-ethylsulfanylethoxy)benzohydrazide
CID 63582672
4-pentoxybenzohydrazide
CID 2727702
4-[2-(2-propan-2-yloxyethoxy)ethoxy]benzohydrazide
CID 63576109
4-(2-aminoethoxy)-N-butan-2-ylbenzamide
CID 112500864
N'-hydroxy-4-[2-(4-hydroxybutan-2-ylsulfanyl)ethoxy]benzenecarboximidamide
CID 77112421
4-(2-butoxyethoxy)benzohydrazide
CID 55214383
4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzohydrazide
CID 55214410
4-[2-(4-iodophenoxy)ethoxy]benzohydrazide
CID 63576077
2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine
CID 66217892
2-[2-(4-methoxyphenoxy)ethylsulfanyl]propan-1-amine
CID 66218381
3-[2-(3-methylbutan-2-ylsulfanyl)ethoxy]benzohydrazide
CID 107760958

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminobutan-2-ylsulfanyl)ethoxy]benzohydrazide?
The IUPAC name of 4-[2-(4-aminobutan-2-ylsulfanyl)ethoxy]benzohydrazide (CID 66225349) is 4-[2-(4-aminobutan-2-ylsulfanyl)ethoxy]benzohydrazide.
What is the SMILES notation for 4-[2-(4-aminobutan-2-ylsulfanyl)ethoxy]benzohydrazide?
The canonical SMILES for 4-[2-(4-aminobutan-2-ylsulfanyl)ethoxy]benzohydrazide is CC(CCN)SCCOc1ccc(C(=O)NN)cc1.
What is the InChIKey of 4-[2-(4-aminobutan-2-ylsulfanyl)ethoxy]benzohydrazide?
The InChIKey is XPKSBVIDMSHEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-10(6-7-14)19-9-8-18-12-4-2-11(3-5-12)13(17)16-15/h2-5,10H,6-9,14-15H2,1H3,(H,16,17).
What are the key properties of 4-[2-(4-aminobutan-2-ylsulfanyl)ethoxy]benzohydrazide?
4-[2-(4-aminobutan-2-ylsulfanyl)ethoxy]benzohydrazide has a molecular weight of 283.40 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminobutan-2-ylsulfanyl)ethoxy]benzohydrazide is sourced from PubChem (CID 66225349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).