[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate

C23H22N4O6S2 — CID 6878920

IUPAC[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate
SMILESCCOc1cc(/C=N/NC(=S)NCc2ccccc2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H22N4O6S2/c1-2-32-21-14-18(16-25-26-23(34)24-15-17-8-4-3-5-9-17)12-13-20(21)33-35(30,31)22-11-7-6-10-19(22)27(28)29/h3-14,16H,2,15H2,1H3,(H2,24,26,34)/b25-16+
InChIKeyBJVHNDMAPIOJPU-PCLIKHOPSA-N
MW514.59 g/mol
LogP3.76
Rot. Bonds10

About [4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate

[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate (PubChem CID 6878920) has the molecular formula C23H22N4O6S2 and a molecular weight of 514.59 g/mol. Its IUPAC name is [4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate
PubChem CID6878920
Molecular FormulaC23H22N4O6S2
Molecular Weight514.59 g/mol
Exact Mass514.10
IUPAC Name[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate
SMILESCCOc1cc(/C=N/NC(=S)NCc2ccccc2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H22N4O6S2/c1-2-32-21-14-18(16-25-26-23(34)24-15-17-8-4-3-5-9-17)12-13-20(21)33-35(30,31)22-11-7-6-10-19(22)27(28)29/h3-14,16H,2,15H2,1H3,(H2,24,26,34)/b25-16+
InChIKeyBJVHNDMAPIOJPU-PCLIKHOPSA-N
XLogP3.76
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea
CID 3295851
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide
CID 94831748
1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
CID 6164365
[2-methoxy-5-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-nitrobenzenesulfonate
CID 165340863
1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 4593913
1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea
CID 110533003
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 41270230
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124551020
1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea
CID 4075173
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 3544367
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 94851327
1-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 5142065

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate?
The IUPAC name of [4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate (CID 6878920) is [4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate?
The canonical SMILES for [4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate is CCOc1cc(/C=N/NC(=S)NCc2ccccc2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate?
The InChIKey is BJVHNDMAPIOJPU-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H22N4O6S2/c1-2-32-21-14-18(16-25-26-23(34)24-15-17-8-4-3-5-9-17)12-13-20(21)33-35(30,31)22-11-7-6-10-19(22)27(28)29/h3-14,16H,2,15H2,1H3,(H2,24,26,34)/b25-16+.
What are the key properties of [4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate?
[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate has a molecular weight of 514.59 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 6878920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).