5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid

C21H18N2O3S2 — CID 169358858

IUPAC5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid
SMILESNC(=S)Nc1ccc(C=Cc2ccc(-c3ccccc3)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C21H18N2O3S2/c22-21(27)23-19-13-12-18(20(14-19)28(24,25)26)11-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-14H,(H3,22,23,27)(H,24,25,26)
InChIKeyUYHMZNQEYDSNPS-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.43
Rot. Bonds5

About 5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid

5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid (PubChem CID 169358858) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid
PubChem CID169358858
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC Name5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid
SMILESNC(=S)Nc1ccc(C=Cc2ccc(-c3ccccc3)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C21H18N2O3S2/c22-21(27)23-19-13-12-18(20(14-19)28(24,25)26)11-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-14H,(H3,22,23,27)(H,24,25,26)
InChIKeyUYHMZNQEYDSNPS-UHFFFAOYSA-N
XLogP4.43
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid?
The IUPAC name of 5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid (CID 169358858) is 5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid is NC(=S)Nc1ccc(C=Cc2ccc(-c3ccccc3)cc2)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid?
The InChIKey is UYHMZNQEYDSNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c22-21(27)23-19-13-12-18(20(14-19)28(24,25)26)11-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-14H,(H3,22,23,27)(H,24,25,26).
What are the key properties of 5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid?
5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid has a molecular weight of 410.52 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 169358858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).