2-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid

C15H15N3O4S2 — CID 3489403

IUPAC2-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid
SMILESNS(=O)(=O)c1ccc(NC(=S)NC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C15H15N3O4S2/c16-24(21,22)12-8-6-11(7-9-12)17-15(23)18-13(14(19)20)10-4-2-1-3-5-10/h1-9,13H,(H,19,20)(H2,16,21,22)(H2,17,18,23)
InChIKeyLDKNESVHONOUJK-UHFFFAOYSA-N
MW365.44 g/mol
LogP1.45
Rot. Bonds5

About 2-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid

2-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid (PubChem CID 3489403) has the molecular formula C15H15N3O4S2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 2-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid.

Molecular Properties

Compound Name2-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid
PubChem CID3489403
Molecular FormulaC15H15N3O4S2
Molecular Weight365.44 g/mol
Exact Mass365.05
IUPAC Name2-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid
SMILESNS(=O)(=O)c1ccc(NC(=S)NC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C15H15N3O4S2/c16-24(21,22)12-8-6-11(7-9-12)17-15(23)18-13(14(19)20)10-4-2-1-3-5-10/h1-9,13H,(H,19,20)(H2,16,21,22)(H2,17,18,23)
InChIKeyLDKNESVHONOUJK-UHFFFAOYSA-N
XLogP1.45
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl {4-[({[4-(aminosulfonyl)benzyl]amino}carbonothioyl)amino]phenyl}acetate
CID 1825546
N-[(4-sulfamoylphenyl)carbamoyl]-L-phenylalanine
CID 664225
methyl N-[(4-sulfamoylphenyl)carbamoyl]-L-phenylalaninate
CID 664541
3-Phenyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-propionic acid
CID 3525535
3-Hydroxy-3-phenyl-2-({[(4-sulfamoylphenyl)amino]thioxomethyl}amino)propanoic acid
CID 4389798
(S)-4-Methyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-pentanoic acid
CID 10497717
(S)-3-Methyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-butyric acid
CID 10568499
(2S,3S)-3-Methyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-pentanoic acid
CID 10712555
(S)-3-Phenyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-propionic acid
CID 11794109
6-Amino-2-[3-(4-sulfamoyl-phenyl)-thioureido]-hexanoic acid
CID 44363386
3-(4-Hydroxy-phenyl)-2-[3-(4-sulfamoyl-phenyl)-thioureido]-propionic acid
CID 44363440
3-Methyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-butyric acid
CID 44363589

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid?
The IUPAC name of 2-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid (CID 3489403) is 2-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid.
What is the SMILES notation for 2-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid?
The canonical SMILES for 2-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid is NS(=O)(=O)c1ccc(NC(=S)NC(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid?
The InChIKey is LDKNESVHONOUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S2/c16-24(21,22)12-8-6-11(7-9-12)17-15(23)18-13(14(19)20)10-4-2-1-3-5-10/h1-9,13H,(H,19,20)(H2,16,21,22)(H2,17,18,23).
What are the key properties of 2-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid?
2-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid has a molecular weight of 365.44 g/mol, XLogP of 1.45, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid is sourced from PubChem (CID 3489403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).