2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide

C16H13BrIN3O3S — CID 5087657

IUPAC2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2Br)cc1I
InChIInChI=1S/C16H13BrIN3O3S/c1-24-13-7-6-9(8-12(13)18)14(22)20-21-16(25)19-15(23)10-4-2-3-5-11(10)17/h2-8H,1H3,(H,20,22)(H2,19,21,23,25)
InChIKeyJEAZKSPVAXNMDB-UHFFFAOYSA-N
MW534.17 g/mol
LogP3.01
Rot. Bonds3

About 2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide

2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 5087657) has the molecular formula C16H13BrIN3O3S and a molecular weight of 534.17 g/mol. Its IUPAC name is 2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID5087657
Molecular FormulaC16H13BrIN3O3S
Molecular Weight534.17 g/mol
Exact Mass532.89
IUPAC Name2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2Br)cc1I
InChIInChI=1S/C16H13BrIN3O3S/c1-24-13-7-6-9(8-12(13)18)14(22)20-21-16(25)19-15(23)10-4-2-3-5-11(10)17/h2-8H,1H3,(H,20,22)(H2,19,21,23,25)
InChIKeyJEAZKSPVAXNMDB-UHFFFAOYSA-N
XLogP3.01
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.17
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4922613
2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 5087841
N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide
CID 4636463
methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178700
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 3339263
N-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 4925074
3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4956198
3-iodo-4-methoxy-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4938197
5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 17350574
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide
CID 4950541
3-bromo-N-[[(2-bromobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356132
2-bromo-N-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 55358458

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide (CID 5087657) is 2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide is COc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2Br)cc1I.
What is the InChIKey of 2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is JEAZKSPVAXNMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrIN3O3S/c1-24-13-7-6-9(8-12(13)18)14(22)20-21-16(25)19-15(23)10-4-2-3-5-11(10)17/h2-8H,1H3,(H,20,22)(H2,19,21,23,25).
What are the key properties of 2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide?
2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 534.17 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 5087657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).