N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-iodobenzamide

C22H18IN3O2S — CID 3523057

IUPACN-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-iodobenzamide
SMILESO=C(NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1I
InChIInChI=1S/C22H18IN3O2S/c23-18-14-8-7-13-17(18)20(27)24-22(29)26-25-21(28)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H,25,28)(H2,24,26,27,29)
InChIKeyGNZFHMRETBLKQT-UHFFFAOYSA-N
MW515.38 g/mol
LogP3.76
Rot. Bonds4

About N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-iodobenzamide

N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-iodobenzamide (PubChem CID 3523057) has the molecular formula C22H18IN3O2S and a molecular weight of 515.38 g/mol. Its IUPAC name is N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-iodobenzamide
PubChem CID3523057
Molecular FormulaC22H18IN3O2S
Molecular Weight515.38 g/mol
Exact Mass515.02
IUPAC NameN-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-iodobenzamide
SMILESO=C(NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1I
InChIInChI=1S/C22H18IN3O2S/c23-18-14-8-7-13-17(18)20(27)24-22(29)26-25-21(28)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H,25,28)(H2,24,26,27,29)
InChIKeyGNZFHMRETBLKQT-UHFFFAOYSA-N
XLogP3.76
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.38
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-methylpropanamide
CID 4923946
N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628600
N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide
CID 3519140
2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
CID 3519138
N-(benzylcarbamothioyl)-2-iodobenzamide
CID 2198373
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-iodobenzamide
CID 3523048
[(2,2-diphenylacetyl)amino]thiourea
CID 12636581
5-bromo-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051307
methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate
CID 1048295
(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122714
N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555565
5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide
CID 17350572

Frequently Asked Questions

What is the IUPAC name of N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-iodobenzamide?
The IUPAC name of N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-iodobenzamide (CID 3523057) is N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-iodobenzamide.
What is the SMILES notation for N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-iodobenzamide?
The canonical SMILES for N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-iodobenzamide is O=C(NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1I.
What is the InChIKey of N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-iodobenzamide?
The InChIKey is GNZFHMRETBLKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18IN3O2S/c23-18-14-8-7-13-17(18)20(27)24-22(29)26-25-21(28)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H,25,28)(H2,24,26,27,29).
What are the key properties of N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-iodobenzamide?
N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-iodobenzamide has a molecular weight of 515.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-iodobenzamide is sourced from PubChem (CID 3523057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).