sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid

C16H16N2NaO6S3+ — CID 71487572

IUPACsodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESCNC(=S)Nc1ccc(/C=C/c2ccccc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C16H16N2O6S3.Na/c1-17-16(25)18-13-9-8-12(15(10-13)27(22,23)24)7-6-11-4-2-3-5-14(11)26(19,20)21;/h2-10H,1H3,(H2,17,18,25)(H,19,20,21)(H,22,23,24);/q;+1/b7-6+;
InChIKeyRCDANTXUDTWNNQ-UHDJGPCESA-N
MW451.50 g/mol
LogP-0.73
Rot. Bonds5

About sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid

sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid (PubChem CID 71487572) has the molecular formula C16H16N2NaO6S3+ and a molecular weight of 451.50 g/mol. Its IUPAC name is sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Namesodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
PubChem CID71487572
Molecular FormulaC16H16N2NaO6S3+
Molecular Weight451.50 g/mol
Exact Mass451.01
IUPAC Namesodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESCNC(=S)Nc1ccc(/C=C/c2ccccc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C16H16N2O6S3.Na/c1-17-16(25)18-13-9-8-12(15(10-13)27(22,23)24)7-6-11-4-2-3-5-14(11)26(19,20)21;/h2-10H,1H3,(H2,17,18,25)(H,19,20,21)(H,22,23,24);/q;+1/b7-6+;
InChIKeyRCDANTXUDTWNNQ-UHDJGPCESA-N
XLogP-0.73
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 173494962
sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487137
sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54611301
sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 174159816
5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 21028163
5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid
CID 169358858
5-(methylamino)-2-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]benzenesulfonic acid
CID 18716024
5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 89315900
2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonic acid
CID 136641480
2-[(E)-2-[4-(cyclopropylcarbamothioylamino)-2-sulfophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonic acid
CID 71487267
sodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54611291
sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71486826

Frequently Asked Questions

What is the IUPAC name of sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
The IUPAC name of sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid (CID 71487572) is sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid is CNC(=S)Nc1ccc(/C=C/c2ccccc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+].
What is the InChIKey of sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
The InChIKey is RCDANTXUDTWNNQ-UHDJGPCESA-N. The full InChI is InChI=1S/C16H16N2O6S3.Na/c1-17-16(25)18-13-9-8-12(15(10-13)27(22,23)24)7-6-11-4-2-3-5-14(11)26(19,20)21;/h2-10H,1H3,(H2,17,18,25)(H,19,20,21)(H,22,23,24);/q;+1/b7-6+;.
What are the key properties of sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid has a molecular weight of 451.50 g/mol, XLogP of -0.73, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 71487572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).