[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate

C17H19N3O4S2 — CID 3544367

IUPAC[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(C=NNC(N)=S)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19N3O4S2/c1-3-23-16-10-13(11-19-20-17(18)25)6-9-15(16)24-26(21,22)14-7-4-12(2)5-8-14/h4-11H,3H2,1-2H3,(H3,18,20,25)
InChIKeyAYNSALHPRBRZTQ-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.33
Rot. Bonds7

About [4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate

[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 3544367) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is [4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
PubChem CID3544367
Molecular FormulaC17H19N3O4S2
Molecular Weight393.49 g/mol
Exact Mass393.08
IUPAC Name[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(C=NNC(N)=S)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19N3O4S2/c1-3-23-16-10-13(11-19-20-17(18)25)6-9-15(16)24-26(21,22)14-7-4-12(2)5-8-14/h4-11H,3H2,1-2H3,(H3,18,20,25)
InChIKeyAYNSALHPRBRZTQ-UHFFFAOYSA-N
XLogP2.33
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.33
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

[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872606
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 94851327
[2-ethoxy-4-(hydroxyiminomethyl)phenyl] 4-methylbenzenesulfonate
CID 2288717
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate
CID 1002001
[2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214040
[2-ethoxy-4-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 25251004
[1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 3335321
[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 6910935
[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135555015
[[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea
CID 76872315
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 94830054

Frequently Asked Questions

What is the IUPAC name of [4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate (CID 3544367) is [4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate is CCOc1cc(C=NNC(N)=S)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is AYNSALHPRBRZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-3-23-16-10-13(11-19-20-17(18)25)6-9-15(16)24-26(21,22)14-7-4-12(2)5-8-14/h4-11H,3H2,1-2H3,(H3,18,20,25).
What are the key properties of [4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate?
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 393.49 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 3544367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).