[4-[(carbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate

C14H13N3O3S2 — CID 5194053

IUPAC[4-[(carbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate
SMILESNC(=S)NN=Cc1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C14H13N3O3S2/c15-14(21)17-16-10-11-6-8-12(9-7-11)20-22(18,19)13-4-2-1-3-5-13/h1-10H,(H3,15,17,21)
InChIKeySGMIYSZTPUEVIP-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.62
Rot. Bonds5

About [4-[(carbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate

[4-[(carbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate (PubChem CID 5194053) has the molecular formula C14H13N3O3S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is [4-[(carbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(carbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate
PubChem CID5194053
Molecular FormulaC14H13N3O3S2
Molecular Weight335.41 g/mol
Exact Mass335.04
IUPAC Name[4-[(carbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate
SMILESNC(=S)NN=Cc1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C14H13N3O3S2/c15-14(21)17-16-10-11-6-8-12(9-7-11)20-22(18,19)13-4-2-1-3-5-13/h1-10H,(H3,15,17,21)
InChIKeySGMIYSZTPUEVIP-UHFFFAOYSA-N
XLogP1.62
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze [4-[(carbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate with MolForge

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Related Compounds

[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865
[(Z)-[4-[[2-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139235234
[4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 6872848
[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 26012790
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872606
[4-[[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 3395646
[4-[(Z)-[[2-benzyl-3-[(2Z)-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6151740
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate
CID 171136023
benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)
CID 86574279
[4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 91972467

Frequently Asked Questions

What is the IUPAC name of [4-[(carbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate?
The IUPAC name of [4-[(carbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate (CID 5194053) is [4-[(carbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[(carbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[(carbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate is NC(=S)NN=Cc1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(carbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate?
The InChIKey is SGMIYSZTPUEVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S2/c15-14(21)17-16-10-11-6-8-12(9-7-11)20-22(18,19)13-4-2-1-3-5-13/h1-10H,(H3,15,17,21).
What are the key properties of [4-[(carbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate?
[4-[(carbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate has a molecular weight of 335.41 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(carbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 5194053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).