N'-[3-[2-(2,6-dimethoxybenzoyl)-2-methylhydrazinyl]-3-sulfanylidenepropanethioyl]-2,6-dimethoxy-N-methylbenzohydrazide

C23H28N4O6S2 — CID 24901379

IUPACN'-[3-[2-(2,6-dimethoxybenzoyl)-2-methylhydrazinyl]-3-sulfanylidenepropanethioyl]-2,6-dimethoxy-N-methylbenzohydrazide
SMILESCOc1cccc(OC)c1C(=O)N(C)NC(=S)CC(=S)NN(C)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C23H28N4O6S2/c1-26(22(28)20-14(30-3)9-7-10-15(20)31-4)24-18(34)13-19(35)25-27(2)23(29)21-16(32-5)11-8-12-17(21)33-6/h7-12H,13H2,1-6H3,(H,24,34)(H,25,35)
InChIKeyUJIUPNZZVGHFMH-UHFFFAOYSA-N
MW520.63 g/mol
LogP2.62
Rot. Bonds8

About N'-[3-[2-(2,6-dimethoxybenzoyl)-2-methylhydrazinyl]-3-sulfanylidenepropanethioyl]-2,6-dimethoxy-N-methylbenzohydrazide

N'-[3-[2-(2,6-dimethoxybenzoyl)-2-methylhydrazinyl]-3-sulfanylidenepropanethioyl]-2,6-dimethoxy-N-methylbenzohydrazide (PubChem CID 24901379) has the molecular formula C23H28N4O6S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is N'-[3-[2-(2,6-dimethoxybenzoyl)-2-methylhydrazinyl]-3-sulfanylidenepropanethioyl]-2,6-dimethoxy-N-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[3-[2-(2,6-dimethoxybenzoyl)-2-methylhydrazinyl]-3-sulfanylidenepropanethioyl]-2,6-dimethoxy-N-methylbenzohydrazide
PubChem CID24901379
Molecular FormulaC23H28N4O6S2
Molecular Weight520.63 g/mol
Exact Mass520.15
IUPAC NameN'-[3-[2-(2,6-dimethoxybenzoyl)-2-methylhydrazinyl]-3-sulfanylidenepropanethioyl]-2,6-dimethoxy-N-methylbenzohydrazide
SMILESCOc1cccc(OC)c1C(=O)N(C)NC(=S)CC(=S)NN(C)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C23H28N4O6S2/c1-26(22(28)20-14(30-3)9-7-10-15(20)31-4)24-18(34)13-19(35)25-27(2)23(29)21-16(32-5)11-8-12-17(21)33-6/h7-12H,13H2,1-6H3,(H,24,34)(H,25,35)
InChIKeyUJIUPNZZVGHFMH-UHFFFAOYSA-N
XLogP2.62
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2,6-dimethoxy-N-methylbenzamide
CID 3333869
2-[(2,6-dimethoxybenzoyl)-methylamino]propanoic acid
CID 55098642
2,6-dimethoxybenzohydrazide
CID 2806104
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,6-dimethoxybenzamide
CID 103841084
1-(2,6-dimethoxyphenyl)-2-(dimethylamino)-2-methylpropan-1-one
CID 116810027
N-ethanethioyl-2,6-dimethoxybenzamide
CID 849614
methyl 2-[(dimethylamino)methyl]-6-methoxybenzoate
CID 23258118
2,6-dimethoxy-N-(2-methoxyethyl)benzamide
CID 4128287
N-(2-cyanopropyl)-2,6-dimethoxy-N-methylbenzamide
CID 54990731
N-(2-chloro-3-methoxypropyl)-2,6-dimethoxy-N-methylbenzamide
CID 63397918
methyl 2-[(2-methoxybenzoyl)-methylamino]acetate
CID 584991
1-N',3-N'-bis(2,3-dimethoxybenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide
CID 10186954

Frequently Asked Questions

What is the IUPAC name of N'-[3-[2-(2,6-dimethoxybenzoyl)-2-methylhydrazinyl]-3-sulfanylidenepropanethioyl]-2,6-dimethoxy-N-methylbenzohydrazide?
The IUPAC name of N'-[3-[2-(2,6-dimethoxybenzoyl)-2-methylhydrazinyl]-3-sulfanylidenepropanethioyl]-2,6-dimethoxy-N-methylbenzohydrazide (CID 24901379) is N'-[3-[2-(2,6-dimethoxybenzoyl)-2-methylhydrazinyl]-3-sulfanylidenepropanethioyl]-2,6-dimethoxy-N-methylbenzohydrazide.
What is the SMILES notation for N'-[3-[2-(2,6-dimethoxybenzoyl)-2-methylhydrazinyl]-3-sulfanylidenepropanethioyl]-2,6-dimethoxy-N-methylbenzohydrazide?
The canonical SMILES for N'-[3-[2-(2,6-dimethoxybenzoyl)-2-methylhydrazinyl]-3-sulfanylidenepropanethioyl]-2,6-dimethoxy-N-methylbenzohydrazide is COc1cccc(OC)c1C(=O)N(C)NC(=S)CC(=S)NN(C)C(=O)c1c(OC)cccc1OC.
What is the InChIKey of N'-[3-[2-(2,6-dimethoxybenzoyl)-2-methylhydrazinyl]-3-sulfanylidenepropanethioyl]-2,6-dimethoxy-N-methylbenzohydrazide?
The InChIKey is UJIUPNZZVGHFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6S2/c1-26(22(28)20-14(30-3)9-7-10-15(20)31-4)24-18(34)13-19(35)25-27(2)23(29)21-16(32-5)11-8-12-17(21)33-6/h7-12H,13H2,1-6H3,(H,24,34)(H,25,35).
What are the key properties of N'-[3-[2-(2,6-dimethoxybenzoyl)-2-methylhydrazinyl]-3-sulfanylidenepropanethioyl]-2,6-dimethoxy-N-methylbenzohydrazide?
N'-[3-[2-(2,6-dimethoxybenzoyl)-2-methylhydrazinyl]-3-sulfanylidenepropanethioyl]-2,6-dimethoxy-N-methylbenzohydrazide has a molecular weight of 520.63 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[2-(2,6-dimethoxybenzoyl)-2-methylhydrazinyl]-3-sulfanylidenepropanethioyl]-2,6-dimethoxy-N-methylbenzohydrazide is sourced from PubChem (CID 24901379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).