N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetohydrazide

C17H28N2O2S — CID 54325320

IUPACN-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetohydrazide
SMILESCC(=O)N(N)SCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H28N2O2S/c1-11(20)19(18)22-10-12-8-13(16(2,3)4)15(21)14(9-12)17(5,6)7/h8-9,21H,10,18H2,1-7H3
InChIKeySUMQNHNPMGVNDG-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.86
Rot. Bonds3

About N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetohydrazide

N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetohydrazide (PubChem CID 54325320) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetohydrazide.

Molecular Properties

Compound NameN-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetohydrazide
PubChem CID54325320
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC NameN-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetohydrazide
SMILESCC(=O)N(N)SCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H28N2O2S/c1-11(20)19(18)22-10-12-8-13(16(2,3)4)15(21)14(9-12)17(5,6)7/h8-9,21H,10,18H2,1-7H3
InChIKeySUMQNHNPMGVNDG-UHFFFAOYSA-N
XLogP3.86
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate
CID 13344807
1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione
CID 57227940
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate
CID 154392115
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate
CID 57172607
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide
CID 87833588
N-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide
CID 23192818
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 139466693

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetohydrazide?
The IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetohydrazide (CID 54325320) is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetohydrazide.
What is the SMILES notation for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetohydrazide?
The canonical SMILES for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetohydrazide is CC(=O)N(N)SCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetohydrazide?
The InChIKey is SUMQNHNPMGVNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-11(20)19(18)22-10-12-8-13(16(2,3)4)15(21)14(9-12)17(5,6)7/h8-9,21H,10,18H2,1-7H3.
What are the key properties of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetohydrazide?
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetohydrazide has a molecular weight of 324.49 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetohydrazide is sourced from PubChem (CID 54325320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).