[2-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] benzenesulfonate

C15H15N3O4S2 — CID 6872655

IUPAC[2-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] benzenesulfonate
SMILESCOc1cccc(/C=N/NC(N)=S)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H15N3O4S2/c1-21-13-9-5-6-11(10-17-18-15(16)23)14(13)22-24(19,20)12-7-3-2-4-8-12/h2-10H,1H3,(H3,16,18,23)/b17-10+
InChIKeyDFRVNZJVUMPULM-LICLKQGHSA-N
MW365.44 g/mol
LogP1.63
Rot. Bonds6

About [2-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] benzenesulfonate

[2-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] benzenesulfonate (PubChem CID 6872655) has the molecular formula C15H15N3O4S2 and a molecular weight of 365.44 g/mol. Its IUPAC name is [2-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] benzenesulfonate
PubChem CID6872655
Molecular FormulaC15H15N3O4S2
Molecular Weight365.44 g/mol
Exact Mass365.05
IUPAC Name[2-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] benzenesulfonate
SMILESCOc1cccc(/C=N/NC(N)=S)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H15N3O4S2/c1-21-13-9-5-6-11(10-17-18-15(16)23)14(13)22-24(19,20)12-7-3-2-4-8-12/h2-10H,1H3,(H3,16,18,23)/b17-10+
InChIKeyDFRVNZJVUMPULM-LICLKQGHSA-N
XLogP1.63
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.63
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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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] benzenesulfonate?
The IUPAC name of [2-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] benzenesulfonate (CID 6872655) is [2-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] benzenesulfonate.
What is the SMILES notation for [2-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] benzenesulfonate?
The canonical SMILES for [2-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] benzenesulfonate is COc1cccc(/C=N/NC(N)=S)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] benzenesulfonate?
The InChIKey is DFRVNZJVUMPULM-LICLKQGHSA-N. The full InChI is InChI=1S/C15H15N3O4S2/c1-21-13-9-5-6-11(10-17-18-15(16)23)14(13)22-24(19,20)12-7-3-2-4-8-12/h2-10H,1H3,(H3,16,18,23)/b17-10+.
What are the key properties of [2-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] benzenesulfonate?
[2-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] benzenesulfonate has a molecular weight of 365.44 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] benzenesulfonate is sourced from PubChem (CID 6872655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).