2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid

C16H10Br2I2N2O4S — CID 5199092

IUPAC2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
SMILESCOc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1c(I)cc(I)cc1C(=O)O
InChIInChI=1S/C16H10Br2I2N2O4S/c1-26-13-9(2-6(17)3-10(13)18)14(23)22-16(27)21-12-8(15(24)25)4-7(19)5-11(12)20/h2-5H,1H3,(H,24,25)(H2,21,22,23,27)
InChIKeyRIZVKHBSXCAGRV-UHFFFAOYSA-N
MW739.95 g/mol
LogP5.25
Rot. Bonds4

About 2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid

2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid (PubChem CID 5199092) has the molecular formula C16H10Br2I2N2O4S and a molecular weight of 739.95 g/mol. Its IUPAC name is 2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid.

Molecular Properties

Compound Name2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
PubChem CID5199092
Molecular FormulaC16H10Br2I2N2O4S
Molecular Weight739.95 g/mol
Exact Mass737.68
IUPAC Name2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
SMILESCOc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1c(I)cc(I)cc1C(=O)O
InChIInChI=1S/C16H10Br2I2N2O4S/c1-26-13-9(2-6(17)3-10(13)18)14(23)22-16(27)21-12-8(15(24)25)4-7(19)5-11(12)20/h2-5H,1H3,(H,24,25)(H2,21,22,23,27)
InChIKeyRIZVKHBSXCAGRV-UHFFFAOYSA-N
XLogP5.25
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.95
LogP ≤ 55.25
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-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3249221
3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3269707
2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3251562
3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3249226
4-chloro-3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 4506185
2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5195945
3,5-dibromo-2-methoxybenzoic acid
CID 643392
2-[(4-ethoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5198901
2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid
CID 3259914
3,5-dibromo-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 17314585
3,5-dibromo-N-(4-bromo-2-iodophenyl)-2-methoxybenzamide
CID 3452845
3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 3262482

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid?
The IUPAC name of 2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid (CID 5199092) is 2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid.
What is the SMILES notation for 2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid?
The canonical SMILES for 2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid is COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1c(I)cc(I)cc1C(=O)O.
What is the InChIKey of 2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid?
The InChIKey is RIZVKHBSXCAGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2I2N2O4S/c1-26-13-9(2-6(17)3-10(13)18)14(23)22-16(27)21-12-8(15(24)25)4-7(19)5-11(12)20/h2-5H,1H3,(H,24,25)(H2,21,22,23,27).
What are the key properties of 2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid?
2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid has a molecular weight of 739.95 g/mol, XLogP of 5.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid is sourced from PubChem (CID 5199092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).