N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide

C19H21N3O6S — CID 9401570

IUPACN'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide
SMILESCOc1cc(C)c(CSCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C19H21N3O6S/c1-12-8-16(27-2)17(28-3)9-14(12)10-29-11-18(23)20-21-19(24)13-4-6-15(7-5-13)22(25)26/h4-9H,10-11H2,1-3H3,(H,20,23)(H,21,24)
InChIKeySBDLMHRDEBRXID-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.61
Rot. Bonds8

About N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide

N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide (PubChem CID 9401570) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide
PubChem CID9401570
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC NameN'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide
SMILESCOc1cc(C)c(CSCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C19H21N3O6S/c1-12-8-16(27-2)17(28-3)9-14(12)10-29-11-18(23)20-21-19(24)13-4-6-15(7-5-13)22(25)26/h4-9H,10-11H2,1-3H3,(H,20,23)(H,21,24)
InChIKeySBDLMHRDEBRXID-UHFFFAOYSA-N
XLogP2.61
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-2,4-dimethylbenzohydrazide
CID 9276938
3-chloro-N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]benzohydrazide
CID 9428063
methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate
CID 22911679
N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-2,5-dimethylfuran-3-carbohydrazide
CID 9427814
N'-[2-(2,4-dimethoxyphenyl)acetyl]-4-nitrobenzohydrazide
CID 9401565
N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide
CID 27994605
N'-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]-4-methylbenzohydrazide
CID 8637344
N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3154306
[(1S)-1-(3-nitrophenyl)ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
CID 9385367
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3110497
methyl N-[(4-nitrobenzoyl)amino]carbamate
CID 3756134
N'-[2-(2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 4503208

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide?
The IUPAC name of N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide (CID 9401570) is N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide is COc1cc(C)c(CSCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide?
The InChIKey is SBDLMHRDEBRXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-12-8-16(27-2)17(28-3)9-14(12)10-29-11-18(23)20-21-19(24)13-4-6-15(7-5-13)22(25)26/h4-9H,10-11H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide?
N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide has a molecular weight of 419.46 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide is sourced from PubChem (CID 9401570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).