2-(carbamothioylamino)-5-(4-hydroxyphenyl)benzenesulfonic acid

C13H12N2O4S2 — CID 169358783

IUPAC2-(carbamothioylamino)-5-(4-hydroxyphenyl)benzenesulfonic acid
SMILESNC(=S)Nc1ccc(-c2ccc(O)cc2)cc1S(=O)(=O)O
InChIInChI=1S/C13H12N2O4S2/c14-13(20)15-11-6-3-9(7-12(11)21(17,18)19)8-1-4-10(16)5-2-8/h1-7,16H,(H3,14,15,20)(H,17,18,19)
InChIKeyNSSFHWBTWKXHPJ-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.96
Rot. Bonds3

About 2-(carbamothioylamino)-5-(4-hydroxyphenyl)benzenesulfonic acid

2-(carbamothioylamino)-5-(4-hydroxyphenyl)benzenesulfonic acid (PubChem CID 169358783) has the molecular formula C13H12N2O4S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-(carbamothioylamino)-5-(4-hydroxyphenyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(carbamothioylamino)-5-(4-hydroxyphenyl)benzenesulfonic acid
PubChem CID169358783
Molecular FormulaC13H12N2O4S2
Molecular Weight324.38 g/mol
Exact Mass324.02
IUPAC Name2-(carbamothioylamino)-5-(4-hydroxyphenyl)benzenesulfonic acid
SMILESNC(=S)Nc1ccc(-c2ccc(O)cc2)cc1S(=O)(=O)O
InChIInChI=1S/C13H12N2O4S2/c14-13(20)15-11-6-3-9(7-12(11)21(17,18)19)8-1-4-10(16)5-2-8/h1-7,16H,(H3,14,15,20)(H,17,18,19)
InChIKeyNSSFHWBTWKXHPJ-UHFFFAOYSA-N
XLogP1.96
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-(carbamothioylamino)-5-(4-hydroxyphenyl)benzenesulfonic acid?
The IUPAC name of 2-(carbamothioylamino)-5-(4-hydroxyphenyl)benzenesulfonic acid (CID 169358783) is 2-(carbamothioylamino)-5-(4-hydroxyphenyl)benzenesulfonic acid.
What is the SMILES notation for 2-(carbamothioylamino)-5-(4-hydroxyphenyl)benzenesulfonic acid?
The canonical SMILES for 2-(carbamothioylamino)-5-(4-hydroxyphenyl)benzenesulfonic acid is NC(=S)Nc1ccc(-c2ccc(O)cc2)cc1S(=O)(=O)O.
What is the InChIKey of 2-(carbamothioylamino)-5-(4-hydroxyphenyl)benzenesulfonic acid?
The InChIKey is NSSFHWBTWKXHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S2/c14-13(20)15-11-6-3-9(7-12(11)21(17,18)19)8-1-4-10(16)5-2-8/h1-7,16H,(H3,14,15,20)(H,17,18,19).
What are the key properties of 2-(carbamothioylamino)-5-(4-hydroxyphenyl)benzenesulfonic acid?
2-(carbamothioylamino)-5-(4-hydroxyphenyl)benzenesulfonic acid has a molecular weight of 324.38 g/mol, XLogP of 1.96, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamothioylamino)-5-(4-hydroxyphenyl)benzenesulfonic acid is sourced from PubChem (CID 169358783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).