3,5-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid

C22H16I2N2O4S — CID 5198907

IUPAC3,5-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1c(I)cc(I)cc1C(=O)O)c1cccc(COc2ccccc2)c1
InChIInChI=1S/C22H16I2N2O4S/c23-15-10-17(21(28)29)19(18(24)11-15)25-22(31)26-20(27)14-6-4-5-13(9-14)12-30-16-7-2-1-3-8-16/h1-11H,12H2,(H,28,29)(H2,25,26,27,31)
InChIKeyAFAIGMCGGKPAOF-UHFFFAOYSA-N
MW658.26 g/mol
LogP5.30
Rot. Bonds6

About 3,5-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid

3,5-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid (PubChem CID 5198907) has the molecular formula C22H16I2N2O4S and a molecular weight of 658.26 g/mol. Its IUPAC name is 3,5-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3,5-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid
PubChem CID5198907
Molecular FormulaC22H16I2N2O4S
Molecular Weight658.26 g/mol
Exact Mass657.89
IUPAC Name3,5-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1c(I)cc(I)cc1C(=O)O)c1cccc(COc2ccccc2)c1
InChIInChI=1S/C22H16I2N2O4S/c23-15-10-17(21(28)29)19(18(24)11-15)25-22(31)26-20(27)14-6-4-5-13(9-14)12-30-16-7-2-1-3-8-16/h1-11H,12H2,(H,28,29)(H2,25,26,27,31)
InChIKeyAFAIGMCGGKPAOF-UHFFFAOYSA-N
XLogP5.30
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.26
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5198901
3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3249226
2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3251562
2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3251566
2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5195945
2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid
CID 71360091
N-[(4-iodophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134593
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid
CID 3251568
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17316029
N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide
CID 22775965
N-[(3-benzamidophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17113536

Frequently Asked Questions

What is the IUPAC name of 3,5-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid?
The IUPAC name of 3,5-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid (CID 5198907) is 3,5-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3,5-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 3,5-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid is O=C(NC(=S)Nc1c(I)cc(I)cc1C(=O)O)c1cccc(COc2ccccc2)c1.
What is the InChIKey of 3,5-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid?
The InChIKey is AFAIGMCGGKPAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16I2N2O4S/c23-15-10-17(21(28)29)19(18(24)11-15)25-22(31)26-20(27)14-6-4-5-13(9-14)12-30-16-7-2-1-3-8-16/h1-11H,12H2,(H,28,29)(H2,25,26,27,31).
What are the key properties of 3,5-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid?
3,5-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid has a molecular weight of 658.26 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 5198907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).