3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide

C19H20IN3O3S — CID 17219122

IUPAC3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC)c(I)c2)cc1
InChIInChI=1S/C19H20IN3O3S/c1-3-10-21-17(24)12-4-7-14(8-5-12)22-19(27)23-18(25)13-6-9-16(26-2)15(20)11-13/h4-9,11H,3,10H2,1-2H3,(H,21,24)(H2,22,23,25,27)
InChIKeyFPJQBCWXSVZSPC-UHFFFAOYSA-N
MW497.36 g/mol
LogP3.57
Rot. Bonds6

About 3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide

3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17219122) has the molecular formula C19H20IN3O3S and a molecular weight of 497.36 g/mol. Its IUPAC name is 3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17219122
Molecular FormulaC19H20IN3O3S
Molecular Weight497.36 g/mol
Exact Mass497.03
IUPAC Name3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC)c(I)c2)cc1
InChIInChI=1S/C19H20IN3O3S/c1-3-10-21-17(24)12-4-7-14(8-5-12)22-19(27)23-18(25)13-6-9-16(26-2)15(20)11-13/h4-9,11H,3,10H2,1-2H3,(H,21,24)(H2,22,23,25,27)
InChIKeyFPJQBCWXSVZSPC-UHFFFAOYSA-N
XLogP3.57
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.36
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-4-methoxy-N-[4-(propylcarbamoyl)phenyl]benzamide
CID 17218730
4-[(4-methoxybenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17219121
3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17223018
3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791512
3-bromo-4-methoxy-N-[4-(propylcarbamoyl)phenyl]benzamide
CID 17218741
N-[(3,5-dichlorophenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 4633339
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 54777465
3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17230007
3-iodo-N-[3-[(3-iodo-4-methoxybenzoyl)amino]propyl]-4-methoxybenzamide
CID 4981153
N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1181777
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 1014436
3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide
CID 4925860

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 17219122) is 3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide is CCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC)c(I)c2)cc1.
What is the InChIKey of 3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is FPJQBCWXSVZSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20IN3O3S/c1-3-10-21-17(24)12-4-7-14(8-5-12)22-19(27)23-18(25)13-6-9-16(26-2)15(20)11-13/h4-9,11H,3,10H2,1-2H3,(H,21,24)(H2,22,23,25,27).
What are the key properties of 3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide?
3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 497.36 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17219122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).