N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide

C17H16IN3O2S — CID 3555565

IUPACN-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC(=S)NNC(=O)c1ccccc1I
InChIInChI=1S/C17H16IN3O2S/c18-14-9-5-4-8-13(14)16(23)20-21-17(24)19-15(22)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,23)(H2,19,21,22,24)
InChIKeyIWYIJVOWGQNERJ-UHFFFAOYSA-N
MW453.31 g/mol
LogP2.56
Rot. Bonds4

About N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide

N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide (PubChem CID 3555565) has the molecular formula C17H16IN3O2S and a molecular weight of 453.31 g/mol. Its IUPAC name is N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide
PubChem CID3555565
Molecular FormulaC17H16IN3O2S
Molecular Weight453.31 g/mol
Exact Mass453.00
IUPAC NameN-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC(=S)NNC(=O)c1ccccc1I
InChIInChI=1S/C17H16IN3O2S/c18-14-9-5-4-8-13(14)16(23)20-21-17(24)19-15(22)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,23)(H2,19,21,22,24)
InChIKeyIWYIJVOWGQNERJ-UHFFFAOYSA-N
XLogP2.56
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 52.56
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-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555573
N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide
CID 2301863
(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122714
N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
CID 5089637
2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
CID 3519138
N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-3-phenylpropanamide
CID 5089948
N-(benzylcarbamothioyl)-2-iodobenzamide
CID 2198373
1-N',6-N'-bis(2-iodobenzoyl)hexanedihydrazide
CID 3752401
N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555564
N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide
CID 3519140
3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17233671
2,4-dichloro-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 3505238

Frequently Asked Questions

What is the IUPAC name of N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide?
The IUPAC name of N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide (CID 3555565) is N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide.
What is the SMILES notation for N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide?
The canonical SMILES for N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NC(=S)NNC(=O)c1ccccc1I.
What is the InChIKey of N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide?
The InChIKey is IWYIJVOWGQNERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN3O2S/c18-14-9-5-4-8-13(14)16(23)20-21-17(24)19-15(22)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,23)(H2,19,21,22,24).
What are the key properties of N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide?
N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide has a molecular weight of 453.31 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide is sourced from PubChem (CID 3555565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).