5-[(carbamothioylhydrazinylidene)methyl]-2-methoxybenzenesulfonic acid

C9H11N3O4S2 — CID 5035221

IUPAC5-[(carbamothioylhydrazinylidene)methyl]-2-methoxybenzenesulfonic acid
SMILESCOc1ccc(C=NNC(N)=S)cc1S(=O)(=O)O
InChIInChI=1S/C9H11N3O4S2/c1-16-7-3-2-6(5-11-12-9(10)17)4-8(7)18(13,14)15/h2-5H,1H3,(H3,10,12,17)(H,13,14,15)
InChIKeyAMVHHRPVVFXEPE-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.11
Rot. Bonds4

About 5-[(carbamothioylhydrazinylidene)methyl]-2-methoxybenzenesulfonic acid

5-[(carbamothioylhydrazinylidene)methyl]-2-methoxybenzenesulfonic acid (PubChem CID 5035221) has the molecular formula C9H11N3O4S2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 5-[(carbamothioylhydrazinylidene)methyl]-2-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-[(carbamothioylhydrazinylidene)methyl]-2-methoxybenzenesulfonic acid
PubChem CID5035221
Molecular FormulaC9H11N3O4S2
Molecular Weight289.34 g/mol
Exact Mass289.02
IUPAC Name5-[(carbamothioylhydrazinylidene)methyl]-2-methoxybenzenesulfonic acid
SMILESCOc1ccc(C=NNC(N)=S)cc1S(=O)(=O)O
InChIInChI=1S/C9H11N3O4S2/c1-16-7-3-2-6(5-11-12-9(10)17)4-8(7)18(13,14)15/h2-5H,1H3,(H3,10,12,17)(H,13,14,15)
InChIKeyAMVHHRPVVFXEPE-UHFFFAOYSA-N
XLogP0.11
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.11
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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Related Compounds

sodium 2-methoxy-5-[(E)-[[2-[(2E)-2-[(4-methoxy-3-sulfophenyl)methylidene]hydrazinyl]-2-oxoacetyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 54605292
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
CID 131883887
CID 131883887
2-methoxy-5-[(phenylhydrazinylidene)methyl]benzenesulfonic acid
CID 169381664
5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride
CID 54601430
[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872606
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea
CID 168536139
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 803110
[5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 5416169
ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
CID 4279032
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158

Frequently Asked Questions

What is the IUPAC name of 5-[(carbamothioylhydrazinylidene)methyl]-2-methoxybenzenesulfonic acid?
The IUPAC name of 5-[(carbamothioylhydrazinylidene)methyl]-2-methoxybenzenesulfonic acid (CID 5035221) is 5-[(carbamothioylhydrazinylidene)methyl]-2-methoxybenzenesulfonic acid.
What is the SMILES notation for 5-[(carbamothioylhydrazinylidene)methyl]-2-methoxybenzenesulfonic acid?
The canonical SMILES for 5-[(carbamothioylhydrazinylidene)methyl]-2-methoxybenzenesulfonic acid is COc1ccc(C=NNC(N)=S)cc1S(=O)(=O)O.
What is the InChIKey of 5-[(carbamothioylhydrazinylidene)methyl]-2-methoxybenzenesulfonic acid?
The InChIKey is AMVHHRPVVFXEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4S2/c1-16-7-3-2-6(5-11-12-9(10)17)4-8(7)18(13,14)15/h2-5H,1H3,(H3,10,12,17)(H,13,14,15).
What are the key properties of 5-[(carbamothioylhydrazinylidene)methyl]-2-methoxybenzenesulfonic acid?
5-[(carbamothioylhydrazinylidene)methyl]-2-methoxybenzenesulfonic acid has a molecular weight of 289.34 g/mol, XLogP of 0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(carbamothioylhydrazinylidene)methyl]-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 5035221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).