4-[(5E)-5-(carbamothioylhydrazinylidene)-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid

C11H13N5O3S2 — CID 5357343

IUPAC4-[(5E)-5-(carbamothioylhydrazinylidene)-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid
SMILESCC1=NN(c2ccc(S(=O)(=O)O)cc2)/C(=N/NC(N)=S)C1
InChIInChI=1S/C11H13N5O3S2/c1-7-6-10(13-14-11(12)20)16(15-7)8-2-4-9(5-3-8)21(17,18)19/h2-5H,6H2,1H3,(H3,12,14,20)(H,17,18,19)/b13-10+
InChIKeyVKVVDOGXKPGZPR-JLHYYAGUSA-N
MW327.39 g/mol
LogP0.67
Rot. Bonds3

About 4-[(5E)-5-(carbamothioylhydrazinylidene)-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid

4-[(5E)-5-(carbamothioylhydrazinylidene)-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid (PubChem CID 5357343) has the molecular formula C11H13N5O3S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 4-[(5E)-5-(carbamothioylhydrazinylidene)-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(5E)-5-(carbamothioylhydrazinylidene)-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid
PubChem CID5357343
Molecular FormulaC11H13N5O3S2
Molecular Weight327.39 g/mol
Exact Mass327.05
IUPAC Name4-[(5E)-5-(carbamothioylhydrazinylidene)-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid
SMILESCC1=NN(c2ccc(S(=O)(=O)O)cc2)/C(=N/NC(N)=S)C1
InChIInChI=1S/C11H13N5O3S2/c1-7-6-10(13-14-11(12)20)16(15-7)8-2-4-9(5-3-8)21(17,18)19/h2-5H,6H2,1H3,(H3,12,14,20)(H,17,18,19)/b13-10+
InChIKeyVKVVDOGXKPGZPR-JLHYYAGUSA-N
XLogP0.67
TPSA120.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.67
H-Bond Donors ≤ 53
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_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-5-(carbamothioylhydrazinylidene)-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[(5E)-5-(carbamothioylhydrazinylidene)-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid (CID 5357343) is 4-[(5E)-5-(carbamothioylhydrazinylidene)-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[(5E)-5-(carbamothioylhydrazinylidene)-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[(5E)-5-(carbamothioylhydrazinylidene)-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid is CC1=NN(c2ccc(S(=O)(=O)O)cc2)/C(=N/NC(N)=S)C1.
What is the InChIKey of 4-[(5E)-5-(carbamothioylhydrazinylidene)-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid?
The InChIKey is VKVVDOGXKPGZPR-JLHYYAGUSA-N. The full InChI is InChI=1S/C11H13N5O3S2/c1-7-6-10(13-14-11(12)20)16(15-7)8-2-4-9(5-3-8)21(17,18)19/h2-5H,6H2,1H3,(H3,12,14,20)(H,17,18,19)/b13-10+.
What are the key properties of 4-[(5E)-5-(carbamothioylhydrazinylidene)-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid?
4-[(5E)-5-(carbamothioylhydrazinylidene)-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid has a molecular weight of 327.39 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-5-(carbamothioylhydrazinylidene)-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 5357343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).