3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid

C17H12I2N2O3S — CID 3251568

IUPAC3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid
SMILESO=C(C=Cc1ccccc1)NC(=S)Nc1c(I)cc(I)cc1C(=O)O
InChIInChI=1S/C17H12I2N2O3S/c18-11-8-12(16(23)24)15(13(19)9-11)21-17(25)20-14(22)7-6-10-4-2-1-3-5-10/h1-9H,(H,23,24)(H2,20,21,22,25)
InChIKeyBXANBRHUVSWGBO-UHFFFAOYSA-N
MW578.17 g/mol
LogP4.12
Rot. Bonds4

About 3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid

3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid (PubChem CID 3251568) has the molecular formula C17H12I2N2O3S and a molecular weight of 578.17 g/mol. Its IUPAC name is 3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid
PubChem CID3251568
Molecular FormulaC17H12I2N2O3S
Molecular Weight578.17 g/mol
Exact Mass577.87
IUPAC Name3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid
SMILESO=C(C=Cc1ccccc1)NC(=S)Nc1c(I)cc(I)cc1C(=O)O
InChIInChI=1S/C17H12I2N2O3S/c18-11-8-12(16(23)24)15(13(19)9-11)21-17(25)20-14(22)7-6-10-4-2-1-3-5-10/h1-9H,(H,23,24)(H2,20,21,22,25)
InChIKeyBXANBRHUVSWGBO-UHFFFAOYSA-N
XLogP4.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.17
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280
3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3249226
2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3251562
(E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 17274609
(E)-N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1394955
2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5195945
(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122714
(E)-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide
CID 21216570
3,5-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid
CID 5198907
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
N-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 4108258

Frequently Asked Questions

What is the IUPAC name of 3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid?
The IUPAC name of 3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid (CID 3251568) is 3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid?
The canonical SMILES for 3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid is O=C(C=Cc1ccccc1)NC(=S)Nc1c(I)cc(I)cc1C(=O)O.
What is the InChIKey of 3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid?
The InChIKey is BXANBRHUVSWGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12I2N2O3S/c18-11-8-12(16(23)24)15(13(19)9-11)21-17(25)20-14(22)7-6-10-4-2-1-3-5-10/h1-9H,(H,23,24)(H2,20,21,22,25).
What are the key properties of 3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid?
3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid has a molecular weight of 578.17 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 3251568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).