3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide

C18H17IN2O2S — CID 17098260

IUPAC3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
SMILESC=CCOc1ccccc1NC(=S)NC(=O)c1ccc(C)c(I)c1
InChIInChI=1S/C18H17IN2O2S/c1-3-10-23-16-7-5-4-6-15(16)20-18(24)21-17(22)13-9-8-12(2)14(19)11-13/h3-9,11H,1,10H2,2H3,(H2,20,21,22,24)
InChIKeyXFDUVFUPOAWYHY-UHFFFAOYSA-N
MW452.32 g/mol
LogP4.29
Rot. Bonds5

About 3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide

3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide (PubChem CID 17098260) has the molecular formula C18H17IN2O2S and a molecular weight of 452.32 g/mol. Its IUPAC name is 3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
PubChem CID17098260
Molecular FormulaC18H17IN2O2S
Molecular Weight452.32 g/mol
Exact Mass452.01
IUPAC Name3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
SMILESC=CCOc1ccccc1NC(=S)NC(=O)c1ccc(C)c(I)c1
InChIInChI=1S/C18H17IN2O2S/c1-3-10-23-16-7-5-4-6-15(16)20-18(24)21-17(22)13-9-8-12(2)14(19)11-13/h3-9,11H,1,10H2,2H3,(H2,20,21,22,24)
InChIKeyXFDUVFUPOAWYHY-UHFFFAOYSA-N
XLogP4.29
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-iodo-4-methyl-N-(2-prop-2-enoxyphenyl)benzamide
CID 17097969
4-chloro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098233
3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098235
N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4949588
3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098310
N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4941693
N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17086926
N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 1226913
4-tert-butyl-N-(2-prop-2-enoxyphenyl)benzamide
CID 17097960
ethyl 4-oxo-4-[(2-prop-2-enoxyphenyl)carbamothioylamino]butanoate
CID 17098272
4-phenyl-N-(2-prop-2-enoxyphenyl)benzamide
CID 17097892
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
CID 5121233

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide (CID 17098260) is 3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide is C=CCOc1ccccc1NC(=S)NC(=O)c1ccc(C)c(I)c1.
What is the InChIKey of 3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The InChIKey is XFDUVFUPOAWYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN2O2S/c1-3-10-23-16-7-5-4-6-15(16)20-18(24)21-17(22)13-9-8-12(2)14(19)11-13/h3-9,11H,1,10H2,2H3,(H2,20,21,22,24).
What are the key properties of 3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide?
3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide has a molecular weight of 452.32 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17098260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).