3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide

C17H16IN3O2S — CID 28642902

IUPAC3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)c(I)c2)cc1
InChIInChI=1S/C17H16IN3O2S/c1-10-3-4-12(9-14(10)18)16(23)21-17(24)20-13-7-5-11(6-8-13)15(22)19-2/h3-9H,1-2H3,(H,19,22)(H2,20,21,23,24)
InChIKeyCTWWQCPWYWCRAB-UHFFFAOYSA-N
MW453.31 g/mol
LogP3.09
Rot. Bonds3

About 3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide

3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 28642902) has the molecular formula C17H16IN3O2S and a molecular weight of 453.31 g/mol. Its IUPAC name is 3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID28642902
Molecular FormulaC17H16IN3O2S
Molecular Weight453.31 g/mol
Exact Mass453.00
IUPAC Name3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)c(I)c2)cc1
InChIInChI=1S/C17H16IN3O2S/c1-10-3-4-12(9-14(10)18)16(23)21-17(24)20-13-7-5-11(6-8-13)15(22)19-2/h3-9H,1-2H3,(H,19,22)(H2,20,21,23,24)
InChIKeyCTWWQCPWYWCRAB-UHFFFAOYSA-N
XLogP3.09
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17205200
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
CID 54777401
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 5121074
N-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17196497
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 1014339
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17229895
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
CID 5121233
N-(4-acetamidophenyl)-3-iodo-4-methylbenzamide
CID 1014195
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3344527
3-iodo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5229800
3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17219122
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 54777465

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 28642902) is 3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide is CNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)c(I)c2)cc1.
What is the InChIKey of 3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is CTWWQCPWYWCRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN3O2S/c1-10-3-4-12(9-14(10)18)16(23)21-17(24)20-13-7-5-11(6-8-13)15(22)19-2/h3-9H,1-2H3,(H,19,22)(H2,20,21,23,24).
What are the key properties of 3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide?
3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 453.31 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 28642902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).