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

C23H20IN3O4S — CID 4938197

IUPAC3-iodo-4-methoxy-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2OCc2ccccc2)cc1I
InChIInChI=1S/C23H20IN3O4S/c1-30-20-12-11-16(13-18(20)24)21(28)25-23(32)27-26-22(29)17-9-5-6-10-19(17)31-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,26,29)(H2,25,27,28,32)
InChIKeyDDJBGDOLLJXJJA-UHFFFAOYSA-N
MW561.40 g/mol
LogP3.83
Rot. Bonds6

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

3-iodo-4-methoxy-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4938197) has the molecular formula C23H20IN3O4S and a molecular weight of 561.40 g/mol. Its IUPAC name is 3-iodo-4-methoxy-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-iodo-4-methoxy-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID4938197
Molecular FormulaC23H20IN3O4S
Molecular Weight561.40 g/mol
Exact Mass561.02
IUPAC Name3-iodo-4-methoxy-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2OCc2ccccc2)cc1I
InChIInChI=1S/C23H20IN3O4S/c1-30-20-12-11-16(13-18(20)24)21(28)25-23(32)27-26-22(29)17-9-5-6-10-19(17)31-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,26,29)(H2,25,27,28,32)
InChIKeyDDJBGDOLLJXJJA-UHFFFAOYSA-N
XLogP3.83
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.40
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
3-iodo-4-methyl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4938215
N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide
CID 4636463
3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343234
2-(2-methoxyethoxy)-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17356241
3-chloro-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4938260
N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide
CID 4633496
2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 5087657
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356225
methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178700
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 3339263
3,4,5-trimethoxy-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 4938028

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methoxy-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 3-iodo-4-methoxy-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide (CID 4938197) is 3-iodo-4-methoxy-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-iodo-4-methoxy-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 3-iodo-4-methoxy-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2OCc2ccccc2)cc1I.
What is the InChIKey of 3-iodo-4-methoxy-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is DDJBGDOLLJXJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20IN3O4S/c1-30-20-12-11-16(13-18(20)24)21(28)25-23(32)27-26-22(29)17-9-5-6-10-19(17)31-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,26,29)(H2,25,27,28,32).
What are the key properties of 3-iodo-4-methoxy-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
3-iodo-4-methoxy-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 561.40 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxy-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4938197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).