N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide

C22H18IN3O3S — CID 4636463

IUPACN-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1I
InChIInChI=1S/C22H18IN3O3S/c1-29-19-12-11-17(13-18(19)23)21(28)25-26-22(30)24-20(27)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-13H,1H3,(H,25,28)(H2,24,26,27,30)
InChIKeyOGLXVKDTYZJZJJ-UHFFFAOYSA-N
MW531.38 g/mol
LogP3.92
Rot. Bonds4

About N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide

N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide (PubChem CID 4636463) has the molecular formula C22H18IN3O3S and a molecular weight of 531.38 g/mol. Its IUPAC name is N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide
PubChem CID4636463
Molecular FormulaC22H18IN3O3S
Molecular Weight531.38 g/mol
Exact Mass531.01
IUPAC NameN-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1I
InChIInChI=1S/C22H18IN3O3S/c1-29-19-12-11-17(13-18(19)23)21(28)25-26-22(30)24-20(27)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-13H,1H3,(H,25,28)(H2,24,26,27,30)
InChIKeyOGLXVKDTYZJZJJ-UHFFFAOYSA-N
XLogP3.92
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.38
LogP ≤ 53.92
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'}

Analyze N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide with MolForge

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Related Compounds

methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178700
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 3339263
3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4922613
2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 5087657
3-iodo-4-methoxy-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4938197
5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17094619
N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide
CID 4633496
4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934590
3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4956198
3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343152
1-[(3-iodo-4-methoxybenzoyl)amino]-3-phenylurea
CID 5186503
3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073139

Frequently Asked Questions

What is the IUPAC name of N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide?
The IUPAC name of N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide (CID 4636463) is N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide.
What is the SMILES notation for N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide?
The canonical SMILES for N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide is COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1I.
What is the InChIKey of N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide?
The InChIKey is OGLXVKDTYZJZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18IN3O3S/c1-29-19-12-11-17(13-18(19)23)21(28)25-26-22(30)24-20(27)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-13H,1H3,(H,25,28)(H2,24,26,27,30).
What are the key properties of N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide?
N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide has a molecular weight of 531.38 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide is sourced from PubChem (CID 4636463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).