2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid

C15H8BrI3N2O3S — CID 5180175

IUPAC2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid
SMILESO=C(O)c1cc(I)ccc1NC(=S)NC(=O)c1cc(I)cc(I)c1Br
InChIInChI=1S/C15H8BrI3N2O3S/c16-12-9(4-7(18)5-10(12)19)13(22)21-15(25)20-11-2-1-6(17)3-8(11)14(23)24/h1-5H,(H,23,24)(H2,20,21,22,25)
InChIKeyDRPSPEVSDBTDEJ-UHFFFAOYSA-N
MW756.92 g/mol
LogP5.09
Rot. Bonds3

About 2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid

2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid (PubChem CID 5180175) has the molecular formula C15H8BrI3N2O3S and a molecular weight of 756.92 g/mol. Its IUPAC name is 2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid
PubChem CID5180175
Molecular FormulaC15H8BrI3N2O3S
Molecular Weight756.92 g/mol
Exact Mass755.66
IUPAC Name2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid
SMILESO=C(O)c1cc(I)ccc1NC(=S)NC(=O)c1cc(I)cc(I)c1Br
InChIInChI=1S/C15H8BrI3N2O3S/c16-12-9(4-7(18)5-10(12)19)13(22)21-15(25)20-11-2-1-6(17)3-8(11)14(23)24/h1-5H,(H,23,24)(H2,20,21,22,25)
InChIKeyDRPSPEVSDBTDEJ-UHFFFAOYSA-N
XLogP5.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.92
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 1018720
5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid
CID 5179927
3-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 3280417
2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3251562
5-iodo-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 5172277
2-[(3-fluorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5179920
5-iodo-2-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
CID 5172275
2-bromo-N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-diiodobenzamide
CID 124587303
2-[(5-bromothiophene-2-carbonyl)amino]-5-iodobenzoic acid
CID 45345767
3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3249226
2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-iodobenzoic acid
CID 63405667
2-chloro-N-[(2,4-dichlorophenyl)carbamothioyl]-5-iodobenzamide
CID 2202064

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid?
The IUPAC name of 2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid (CID 5180175) is 2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid?
The canonical SMILES for 2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid is O=C(O)c1cc(I)ccc1NC(=S)NC(=O)c1cc(I)cc(I)c1Br.
What is the InChIKey of 2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid?
The InChIKey is DRPSPEVSDBTDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrI3N2O3S/c16-12-9(4-7(18)5-10(12)19)13(22)21-15(25)20-11-2-1-6(17)3-8(11)14(23)24/h1-5H,(H,23,24)(H2,20,21,22,25).
What are the key properties of 2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid?
2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid has a molecular weight of 756.92 g/mol, XLogP of 5.09, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid is sourced from PubChem (CID 5180175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).