[2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate

C20H25N3O4S2 — CID 4020384

IUPAC[2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCOc1cc(C=NNC(=S)NC(C)C)ccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C20H25N3O4S2/c1-13(2)22-20(28)23-21-12-16-8-9-17(18(11-16)26-5)27-29(24,25)19-10-14(3)6-7-15(19)4/h6-13H,1-5H3,(H2,22,23,28)
InChIKeyHZLLYILAEZPPRI-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.29
Rot. Bonds7

About [2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate

[2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 4020384) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is [2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate
PubChem CID4020384
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Name[2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCOc1cc(C=NNC(=S)NC(C)C)ccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C20H25N3O4S2/c1-13(2)22-20(28)23-21-12-16-8-9-17(18(11-16)26-5)27-29(24,25)19-10-14(3)6-7-15(19)4/h6-13H,1-5H3,(H2,22,23,28)
InChIKeyHZLLYILAEZPPRI-UHFFFAOYSA-N
XLogP3.29
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 6910935
[2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 6905767
[2-methoxy-4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 4680207
1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 4266602
[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872606
[2-methoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 4571383
1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 2387400
methyl 4-[[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6904476
[2-methoxy-4-[(Z)-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 6304773
1-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea
CID 18226944
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
N'-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)oxamide
CID 5078309

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate (CID 4020384) is [2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate is COc1cc(C=NNC(=S)NC(C)C)ccc1OS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of [2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is HZLLYILAEZPPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-13(2)22-20(28)23-21-12-16-8-9-17(18(11-16)26-5)27-29(24,25)19-10-14(3)6-7-15(19)4/h6-13H,1-5H3,(H2,22,23,28).
What are the key properties of [2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate?
[2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 435.57 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 4020384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).