3-[amino-[(methylideneamino)carbamothioyl]amino]benzenesulfonic acid

C8H10N4O3S2 — CID 89311250

IUPAC3-[amino-[(methylideneamino)carbamothioyl]amino]benzenesulfonic acid
SMILESC=NNC(=S)N(N)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C8H10N4O3S2/c1-10-11-8(16)12(9)6-3-2-4-7(5-6)17(13,14)15/h2-5H,1,9H2,(H,11,16)(H,13,14,15)
InChIKeyTVYWSVXJYGFZEV-UHFFFAOYSA-N
MW274.33 g/mol
LogP0.10
Rot. Bonds3

About 3-[amino-[(methylideneamino)carbamothioyl]amino]benzenesulfonic acid

3-[amino-[(methylideneamino)carbamothioyl]amino]benzenesulfonic acid (PubChem CID 89311250) has the molecular formula C8H10N4O3S2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 3-[amino-[(methylideneamino)carbamothioyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[amino-[(methylideneamino)carbamothioyl]amino]benzenesulfonic acid
PubChem CID89311250
Molecular FormulaC8H10N4O3S2
Molecular Weight274.33 g/mol
Exact Mass274.02
IUPAC Name3-[amino-[(methylideneamino)carbamothioyl]amino]benzenesulfonic acid
SMILESC=NNC(=S)N(N)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C8H10N4O3S2/c1-10-11-8(16)12(9)6-3-2-4-7(5-6)17(13,14)15/h2-5H,1,9H2,(H,11,16)(H,13,14,15)
InChIKeyTVYWSVXJYGFZEV-UHFFFAOYSA-N
XLogP0.10
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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'}

Analyze 3-[amino-[(methylideneamino)carbamothioyl]amino]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[hydroxy(oxido)amino]benzenesulfonic acid
CID 163168540
3-aminobenzenesulfonic acid;azane
CID 173113808
benzenesulfonic acid;1,1-diphenylhydrazine
CID 88730988
3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 54004952
3-[[[2-sulfanylidene-2-[(3-sulfophenyl)methylamino]ethanethioyl]amino]methyl]benzenesulfonic acid
CID 23422983
3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid
CID 53425538
bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902
3-[acetyl(cyano)amino]benzenesulfonic acid
CID 88527115
CID 174989035
CID 174989035
3-aminobenzenesulfonic acid;1-ethenylsulfonylethene
CID 87661965
3-(methylaminomethyl)benzenesulfonic acid
CID 19897302
CID 87378552
CID 87378552

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(methylideneamino)carbamothioyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[amino-[(methylideneamino)carbamothioyl]amino]benzenesulfonic acid (CID 89311250) is 3-[amino-[(methylideneamino)carbamothioyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[amino-[(methylideneamino)carbamothioyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[amino-[(methylideneamino)carbamothioyl]amino]benzenesulfonic acid is C=NNC(=S)N(N)c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[amino-[(methylideneamino)carbamothioyl]amino]benzenesulfonic acid?
The InChIKey is TVYWSVXJYGFZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O3S2/c1-10-11-8(16)12(9)6-3-2-4-7(5-6)17(13,14)15/h2-5H,1,9H2,(H,11,16)(H,13,14,15).
What are the key properties of 3-[amino-[(methylideneamino)carbamothioyl]amino]benzenesulfonic acid?
3-[amino-[(methylideneamino)carbamothioyl]amino]benzenesulfonic acid has a molecular weight of 274.33 g/mol, XLogP of 0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[(methylideneamino)carbamothioyl]amino]benzenesulfonic acid is sourced from PubChem (CID 89311250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).