2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide

C17H16IN3O4S — CID 3374060

IUPAC2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCOc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2I)cc1
InChIInChI=1S/C17H16IN3O4S/c1-24-11-6-8-12(9-7-11)25-10-15(22)20-21-17(26)19-16(23)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3,(H,20,22)(H2,19,21,23,26)
InChIKeyOKOTXEVSKFTCJW-UHFFFAOYSA-N
MW485.30 g/mol
LogP2.01
Rot. Bonds5

About 2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide

2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 3374060) has the molecular formula C17H16IN3O4S and a molecular weight of 485.30 g/mol. Its IUPAC name is 2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID3374060
Molecular FormulaC17H16IN3O4S
Molecular Weight485.30 g/mol
Exact Mass484.99
IUPAC Name2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCOc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2I)cc1
InChIInChI=1S/C17H16IN3O4S/c1-24-11-6-8-12(9-7-11)25-10-15(22)20-21-17(26)19-16(23)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3,(H,20,22)(H2,19,21,23,26)
InChIKeyOKOTXEVSKFTCJW-UHFFFAOYSA-N
XLogP2.01
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.30
LogP ≤ 52.01
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'}

Analyze 2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide with MolForge

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Related Compounds

2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
CID 3519138
2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4980684
2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17356180
5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17094608
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
CID 3526161
4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3378124
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
CID 3528834
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950488
2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4950536
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937627
2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3378134
N'-[2-(4-methoxyphenoxy)acetyl]-2-methylbenzohydrazide
CID 732287

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 3374060) is 2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide is COc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2I)cc1.
What is the InChIKey of 2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is OKOTXEVSKFTCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN3O4S/c1-24-11-6-8-12(9-7-11)25-10-15(22)20-21-17(26)19-16(23)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3,(H,20,22)(H2,19,21,23,26).
What are the key properties of 2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide?
2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 485.30 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 3374060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).