2-methoxy-N',N'-bis(pentylsulfanylmethyl)benzohydrazide

C20H34N2O2S2 — CID 158673154

IUPAC2-methoxy-N',N'-bis(pentylsulfanylmethyl)benzohydrazide
SMILESCCCCCSCN(CSCCCCC)NC(=O)c1ccccc1OC
InChIInChI=1S/C20H34N2O2S2/c1-4-6-10-14-25-16-22(17-26-15-11-7-5-2)21-20(23)18-12-8-9-13-19(18)24-3/h8-9,12-13H,4-7,10-11,14-17H2,1-3H3,(H,21,23)
InChIKeyIEESWVVYNQONHD-UHFFFAOYSA-N
MW398.64 g/mol
LogP5.40
Rot. Bonds15

About 2-methoxy-N',N'-bis(pentylsulfanylmethyl)benzohydrazide

2-methoxy-N',N'-bis(pentylsulfanylmethyl)benzohydrazide (PubChem CID 158673154) has the molecular formula C20H34N2O2S2 and a molecular weight of 398.64 g/mol. Its IUPAC name is 2-methoxy-N',N'-bis(pentylsulfanylmethyl)benzohydrazide.

Molecular Properties

Compound Name2-methoxy-N',N'-bis(pentylsulfanylmethyl)benzohydrazide
PubChem CID158673154
Molecular FormulaC20H34N2O2S2
Molecular Weight398.64 g/mol
Exact Mass398.21
IUPAC Name2-methoxy-N',N'-bis(pentylsulfanylmethyl)benzohydrazide
SMILESCCCCCSCN(CSCCCCC)NC(=O)c1ccccc1OC
InChIInChI=1S/C20H34N2O2S2/c1-4-6-10-14-25-16-22(17-26-15-11-7-5-2)21-20(23)18-12-8-9-13-19(18)24-3/h8-9,12-13H,4-7,10-11,14-17H2,1-3H3,(H,21,23)
InChIKeyIEESWVVYNQONHD-UHFFFAOYSA-N
XLogP5.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.64
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N',N'-bis(pentylsulfanylmethyl)benzohydrazide?
The IUPAC name of 2-methoxy-N',N'-bis(pentylsulfanylmethyl)benzohydrazide (CID 158673154) is 2-methoxy-N',N'-bis(pentylsulfanylmethyl)benzohydrazide.
What is the SMILES notation for 2-methoxy-N',N'-bis(pentylsulfanylmethyl)benzohydrazide?
The canonical SMILES for 2-methoxy-N',N'-bis(pentylsulfanylmethyl)benzohydrazide is CCCCCSCN(CSCCCCC)NC(=O)c1ccccc1OC.
What is the InChIKey of 2-methoxy-N',N'-bis(pentylsulfanylmethyl)benzohydrazide?
The InChIKey is IEESWVVYNQONHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2S2/c1-4-6-10-14-25-16-22(17-26-15-11-7-5-2)21-20(23)18-12-8-9-13-19(18)24-3/h8-9,12-13H,4-7,10-11,14-17H2,1-3H3,(H,21,23).
What are the key properties of 2-methoxy-N',N'-bis(pentylsulfanylmethyl)benzohydrazide?
2-methoxy-N',N'-bis(pentylsulfanylmethyl)benzohydrazide has a molecular weight of 398.64 g/mol, XLogP of 5.40, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N',N'-bis(pentylsulfanylmethyl)benzohydrazide is sourced from PubChem (CID 158673154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).