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

C17H16N2O4S — CID 28688595

IUPAC2-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=S)NC(=O)COc2ccccc2)cc1
InChIInChI=1S/C17H16N2O4S/c20-15(11-23-14-4-2-1-3-5-14)19-17(24)18-13-8-6-12(7-9-13)10-16(21)22/h1-9H,10-11H2,(H,21,22)(H2,18,19,20,24)
InChIKeyROFXYQSWCFZUJL-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.21
Rot. Bonds6

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

2-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]acetic acid (PubChem CID 28688595) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]acetic acid
PubChem CID28688595
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name2-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=S)NC(=O)COc2ccccc2)cc1
InChIInChI=1S/C17H16N2O4S/c20-15(11-23-14-4-2-1-3-5-14)19-17(24)18-13-8-6-12(7-9-13)10-16(21)22/h1-9H,10-11H2,(H,21,22)(H2,18,19,20,24)
InChIKeyROFXYQSWCFZUJL-UHFFFAOYSA-N
XLogP2.21
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]acetic 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

methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 692113
N-[(3,5-dichlorophenyl)carbamothioyl]-2-phenoxyacetamide
CID 1014402
propan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 2185773
N-[(4-cyclohexylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 21041842
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
N-[4-(carbamothioylamino)phenyl]-2-phenoxyacetamide
CID 169359471
ethyl (E)-3-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]prop-2-enoate
CID 59787042
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748
1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 730484
N-[(4-hydroxyphenyl)carbamothioyl]-2-phenylacetamide
CID 916513
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-phenylpropanamide
CID 4958273
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
CID 17115946

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]acetic acid (CID 28688595) is 2-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]acetic acid is O=C(O)Cc1ccc(NC(=S)NC(=O)COc2ccccc2)cc1.
What is the InChIKey of 2-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]acetic acid?
The InChIKey is ROFXYQSWCFZUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c20-15(11-23-14-4-2-1-3-5-14)19-17(24)18-13-8-6-12(7-9-13)10-16(21)22/h1-9H,10-11H2,(H,21,22)(H2,18,19,20,24).
What are the key properties of 2-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]acetic acid?
2-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]acetic acid has a molecular weight of 344.39 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]acetic acid is sourced from PubChem (CID 28688595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).