2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide

C16H14IN3O3S — CID 3519138

IUPAC2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
SMILESO=C(COc1ccccc1)NNC(=S)NC(=O)c1ccccc1I
InChIInChI=1S/C16H14IN3O3S/c17-13-9-5-4-8-12(13)15(22)18-16(24)20-19-14(21)10-23-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,21)(H2,18,20,22,24)
InChIKeySUQREODWTXVZES-UHFFFAOYSA-N
MW455.28 g/mol
LogP2.01
Rot. Bonds4

About 2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide

2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide (PubChem CID 3519138) has the molecular formula C16H14IN3O3S and a molecular weight of 455.28 g/mol. Its IUPAC name is 2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
PubChem CID3519138
Molecular FormulaC16H14IN3O3S
Molecular Weight455.28 g/mol
Exact Mass454.98
IUPAC Name2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
SMILESO=C(COc1ccccc1)NNC(=S)NC(=O)c1ccccc1I
InChIInChI=1S/C16H14IN3O3S/c17-13-9-5-4-8-12(13)15(22)18-16(24)20-19-14(21)10-23-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,21)(H2,18,20,22,24)
InChIKeySUQREODWTXVZES-UHFFFAOYSA-N
XLogP2.01
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.28
LogP ≤ 52.01
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 2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3374060
2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
CID 3469551
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
CID 3528834
2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4950536
N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955372
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
CID 3526161
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950488
2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4980684
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3277332
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046005
N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-iodobenzamide
CID 3523057
2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 4929459

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide?
The IUPAC name of 2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide (CID 3519138) is 2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide is O=C(COc1ccccc1)NNC(=S)NC(=O)c1ccccc1I.
What is the InChIKey of 2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide?
The InChIKey is SUQREODWTXVZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IN3O3S/c17-13-9-5-4-8-12(13)15(22)18-16(24)20-19-14(21)10-23-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,21)(H2,18,20,22,24).
What are the key properties of 2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide?
2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide has a molecular weight of 455.28 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 3519138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).