2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide

C18H16IN3O3S — CID 4929459

IUPAC2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
SMILESC=CCOc1ccccc1C(=O)NNC(=S)NC(=O)c1ccccc1I
InChIInChI=1S/C18H16IN3O3S/c1-2-11-25-15-10-6-4-8-13(15)17(24)21-22-18(26)20-16(23)12-7-3-5-9-14(12)19/h2-10H,1,11H2,(H,21,24)(H2,20,22,23,26)
InChIKeyGDRKEMBDJJOOEU-UHFFFAOYSA-N
MW481.32 g/mol
LogP2.81
Rot. Bonds5

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

2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4929459) has the molecular formula C18H16IN3O3S and a molecular weight of 481.32 g/mol. Its IUPAC name is 2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID4929459
Molecular FormulaC18H16IN3O3S
Molecular Weight481.32 g/mol
Exact Mass481.00
IUPAC Name2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
SMILESC=CCOc1ccccc1C(=O)NNC(=S)NC(=O)c1ccccc1I
InChIInChI=1S/C18H16IN3O3S/c1-2-11-25-15-10-6-4-8-13(15)17(24)21-22-18(26)20-16(23)12-7-3-5-9-14(12)19/h2-10H,1,11H2,(H,21,24)(H2,20,22,23,26)
InChIKeyGDRKEMBDJJOOEU-UHFFFAOYSA-N
XLogP2.81
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.32
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-iodobenzoyl)-2-prop-2-enoxybenzohydrazide
CID 4929047
2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide
CID 4929555
(E)-3-(4-fluorophenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6233415
5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 17046862
3-bromo-4-ethoxy-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 17074194
2-(2-methylpropoxy)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 4946257
3-(2-methylpropoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 17140805
(E)-3-(3,4-dimethoxyphenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6233416
2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
CID 3519138
N'-(2-propan-2-yloxybenzoyl)-2-prop-2-enoxybenzohydrazide
CID 17045713
N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide
CID 3519140
bis(2-prop-2-enoxyphenyl)methanone
CID 54013636

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide (CID 4929459) is 2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide is C=CCOc1ccccc1C(=O)NNC(=S)NC(=O)c1ccccc1I.
What is the InChIKey of 2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is GDRKEMBDJJOOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3O3S/c1-2-11-25-15-10-6-4-8-13(15)17(24)21-22-18(26)20-16(23)12-7-3-5-9-14(12)19/h2-10H,1,11H2,(H,21,24)(H2,20,22,23,26).
What are the key properties of 2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide?
2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 481.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4929459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).