3-[[[2-sulfanylidene-2-[(3-sulfophenyl)methylamino]ethanethioyl]amino]methyl]benzenesulfonic acid

C16H16N2O6S4 — CID 23422983

IUPAC3-[[[2-sulfanylidene-2-[(3-sulfophenyl)methylamino]ethanethioyl]amino]methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(CNC(=S)C(=S)NCc2cccc(S(=O)(=O)O)c2)c1
InChIInChI=1S/C16H16N2O6S4/c19-27(20,21)13-5-1-3-11(7-13)9-17-15(25)16(26)18-10-12-4-2-6-14(8-12)28(22,23)24/h1-8H,9-10H2,(H,17,25)(H,18,26)(H,19,20,21)(H,22,23,24)
InChIKeySZYOWVCOKLWNGI-UHFFFAOYSA-N
MW460.58 g/mol
LogP1.71
Rot. Bonds6

About 3-[[[2-sulfanylidene-2-[(3-sulfophenyl)methylamino]ethanethioyl]amino]methyl]benzenesulfonic acid

3-[[[2-sulfanylidene-2-[(3-sulfophenyl)methylamino]ethanethioyl]amino]methyl]benzenesulfonic acid (PubChem CID 23422983) has the molecular formula C16H16N2O6S4 and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-[[[2-sulfanylidene-2-[(3-sulfophenyl)methylamino]ethanethioyl]amino]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[[2-sulfanylidene-2-[(3-sulfophenyl)methylamino]ethanethioyl]amino]methyl]benzenesulfonic acid
PubChem CID23422983
Molecular FormulaC16H16N2O6S4
Molecular Weight460.58 g/mol
Exact Mass459.99
IUPAC Name3-[[[2-sulfanylidene-2-[(3-sulfophenyl)methylamino]ethanethioyl]amino]methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(CNC(=S)C(=S)NCc2cccc(S(=O)(=O)O)c2)c1
InChIInChI=1S/C16H16N2O6S4/c19-27(20,21)13-5-1-3-11(7-13)9-17-15(25)16(26)18-10-12-4-2-6-14(8-12)28(22,23)24/h1-8H,9-10H2,(H,17,25)(H,18,26)(H,19,20,21)(H,22,23,24)
InChIKeySZYOWVCOKLWNGI-UHFFFAOYSA-N
XLogP1.71
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[[[2-sulfanylidene-2-[(3-sulfophenyl)methylamino]ethanethioyl]amino]methyl]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-(methylaminomethyl)benzenesulfonic acid
CID 19897302
N'-[(3-methylsulfonylphenyl)methyl]oxamide
CID 168950555
3-(10,10,10-trifluorodecyl)benzenesulfonic acid
CID 151183417
3-henicosylbenzenesulfonic acid
CID 101306236
3-nonacosylbenzenesulfonic acid
CID 101306363
3-nonylbenzenesulfonic acid
CID 14941614
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110915238
2-amino-2-methyl-N-[(3-sulfamoylphenyl)methyl]propanamide
CID 61265020
5-[(3-sulfophenyl)methyldiazenyl]benzene-1,3-disulfonic acid
CID 159194717
[3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide
CID 87439474
N-methyl-1-(3-methylsulfonylphenyl)methanamine
CID 58293040
1-phenyl-3-[(3-sulfamoylphenyl)methyl]urea
CID 51970987

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-sulfanylidene-2-[(3-sulfophenyl)methylamino]ethanethioyl]amino]methyl]benzenesulfonic acid?
The IUPAC name of 3-[[[2-sulfanylidene-2-[(3-sulfophenyl)methylamino]ethanethioyl]amino]methyl]benzenesulfonic acid (CID 23422983) is 3-[[[2-sulfanylidene-2-[(3-sulfophenyl)methylamino]ethanethioyl]amino]methyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[[2-sulfanylidene-2-[(3-sulfophenyl)methylamino]ethanethioyl]amino]methyl]benzenesulfonic acid?
The canonical SMILES for 3-[[[2-sulfanylidene-2-[(3-sulfophenyl)methylamino]ethanethioyl]amino]methyl]benzenesulfonic acid is O=S(=O)(O)c1cccc(CNC(=S)C(=S)NCc2cccc(S(=O)(=O)O)c2)c1.
What is the InChIKey of 3-[[[2-sulfanylidene-2-[(3-sulfophenyl)methylamino]ethanethioyl]amino]methyl]benzenesulfonic acid?
The InChIKey is SZYOWVCOKLWNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S4/c19-27(20,21)13-5-1-3-11(7-13)9-17-15(25)16(26)18-10-12-4-2-6-14(8-12)28(22,23)24/h1-8H,9-10H2,(H,17,25)(H,18,26)(H,19,20,21)(H,22,23,24).
What are the key properties of 3-[[[2-sulfanylidene-2-[(3-sulfophenyl)methylamino]ethanethioyl]amino]methyl]benzenesulfonic acid?
3-[[[2-sulfanylidene-2-[(3-sulfophenyl)methylamino]ethanethioyl]amino]methyl]benzenesulfonic acid has a molecular weight of 460.58 g/mol, XLogP of 1.71, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-sulfanylidene-2-[(3-sulfophenyl)methylamino]ethanethioyl]amino]methyl]benzenesulfonic acid is sourced from PubChem (CID 23422983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).