3-iodo-4-methyl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide

C23H20IN3O3S — CID 4938215

IUPAC3-iodo-4-methyl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2OCc2ccccc2)cc1I
InChIInChI=1S/C23H20IN3O3S/c1-15-11-12-17(13-19(15)24)21(28)25-23(31)27-26-22(29)18-9-5-6-10-20(18)30-14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,26,29)(H2,25,27,28,31)
InChIKeyCLUGORHQAYLACE-UHFFFAOYSA-N
MW545.40 g/mol
LogP4.13
Rot. Bonds5

About 3-iodo-4-methyl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide

3-iodo-4-methyl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4938215) has the molecular formula C23H20IN3O3S and a molecular weight of 545.40 g/mol. Its IUPAC name is 3-iodo-4-methyl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-iodo-4-methyl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID4938215
Molecular FormulaC23H20IN3O3S
Molecular Weight545.40 g/mol
Exact Mass545.03
IUPAC Name3-iodo-4-methyl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2OCc2ccccc2)cc1I
InChIInChI=1S/C23H20IN3O3S/c1-15-11-12-17(13-19(15)24)21(28)25-23(31)27-26-22(29)18-9-5-6-10-20(18)30-14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,26,29)(H2,25,27,28,31)
InChIKeyCLUGORHQAYLACE-UHFFFAOYSA-N
XLogP4.13
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.40
LogP ≤ 54.13
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-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4938197
3-chloro-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4938260
3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343234
2-(2-methoxyethoxy)-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17356241
3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4922613
ethyl (E)-4-oxo-4-[[(2-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate
CID 6234490
N'-benzoyl-2-phenylmethoxybenzohydrazide
CID 4938014
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3344527
2-(2-phenoxyethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4954822
N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4949588
3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098260
N'-[2-(3,4-dimethylphenoxy)acetyl]-2-phenylmethoxybenzohydrazide
CID 4938115

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 3-iodo-4-methyl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide (CID 4938215) is 3-iodo-4-methyl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-iodo-4-methyl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 3-iodo-4-methyl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2OCc2ccccc2)cc1I.
What is the InChIKey of 3-iodo-4-methyl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is CLUGORHQAYLACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20IN3O3S/c1-15-11-12-17(13-19(15)24)21(28)25-23(31)27-26-22(29)18-9-5-6-10-20(18)30-14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,26,29)(H2,25,27,28,31).
What are the key properties of 3-iodo-4-methyl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
3-iodo-4-methyl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 545.40 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4938215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).