5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide

C22H18BrN3O3S — CID 17094619

IUPAC5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H18BrN3O3S/c1-29-19-12-11-17(23)13-18(19)21(28)24-22(30)26-25-20(27)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-13H,1H3,(H,25,27)(H2,24,26,28,30)
InChIKeyPOWXGHGHFJCPAB-UHFFFAOYSA-N
MW484.38 g/mol
LogP4.07
Rot. Bonds4

About 5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide

5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide (PubChem CID 17094619) has the molecular formula C22H18BrN3O3S and a molecular weight of 484.38 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
PubChem CID17094619
Molecular FormulaC22H18BrN3O3S
Molecular Weight484.38 g/mol
Exact Mass483.03
IUPAC Name5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H18BrN3O3S/c1-29-19-12-11-17(23)13-18(19)21(28)24-22(30)26-25-20(27)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-13H,1H3,(H,25,27)(H2,24,26,28,30)
InChIKeyPOWXGHGHFJCPAB-UHFFFAOYSA-N
XLogP4.07
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-butoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17350556
5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17051291
N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17235775
N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide
CID 4636463
2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4980698
5-bromo-2-(2-methoxyethoxy)-N'-(4-phenylbenzoyl)benzohydrazide
CID 17357345
5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17094668
5-bromo-2-methoxy-N-(methylcarbamothioyl)benzamide
CID 17094573
N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 28640143
5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide
CID 17094507
5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide
CID 17141042
5-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351166

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide (CID 17094619) is 5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide is COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is POWXGHGHFJCPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O3S/c1-29-19-12-11-17(23)13-18(19)21(28)24-22(30)26-25-20(27)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-13H,1H3,(H,25,27)(H2,24,26,28,30).
What are the key properties of 5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 484.38 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 17094619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).