N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide

C18H18IN3O2S — CID 54777401

IUPACN-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCC(=O)Nc1cc(NC(=S)NC(=O)c2ccc(C)c(I)c2)ccc1C
InChIInChI=1S/C18H18IN3O2S/c1-10-4-6-13(8-15(10)19)17(24)22-18(25)21-14-7-5-11(2)16(9-14)20-12(3)23/h4-9H,1-3H3,(H,20,23)(H2,21,22,24,25)
InChIKeyJBUKMGXCPCGBPC-UHFFFAOYSA-N
MW467.33 g/mol
LogP3.99
Rot. Bonds3

About N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide

N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide (PubChem CID 54777401) has the molecular formula C18H18IN3O2S and a molecular weight of 467.33 g/mol. Its IUPAC name is N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
PubChem CID54777401
Molecular FormulaC18H18IN3O2S
Molecular Weight467.33 g/mol
Exact Mass467.02
IUPAC NameN-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCC(=O)Nc1cc(NC(=S)NC(=O)c2ccc(C)c(I)c2)ccc1C
InChIInChI=1S/C18H18IN3O2S/c1-10-4-6-13(8-15(10)19)17(24)22-18(25)21-14-7-5-11(2)16(9-14)20-12(3)23/h4-9H,1-3H3,(H,20,23)(H2,21,22,24,25)
InChIKeyJBUKMGXCPCGBPC-UHFFFAOYSA-N
XLogP3.99
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 53.99
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

N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 54777465
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide
CID 54777506
3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642902
3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17205200
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 5121074
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 1014339
N-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17196497
N-(4-acetamidophenyl)-3-iodo-4-methylbenzamide
CID 1014195
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
CID 5121233
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17229895
methyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54777427
N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4949588

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide?
The IUPAC name of N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide (CID 54777401) is N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide.
What is the SMILES notation for N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide?
The canonical SMILES for N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide is CC(=O)Nc1cc(NC(=S)NC(=O)c2ccc(C)c(I)c2)ccc1C.
What is the InChIKey of N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide?
The InChIKey is JBUKMGXCPCGBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN3O2S/c1-10-4-6-13(8-15(10)19)17(24)22-18(25)21-14-7-5-11(2)16(9-14)20-12(3)23/h4-9H,1-3H3,(H,20,23)(H2,21,22,24,25).
What are the key properties of N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide?
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide has a molecular weight of 467.33 g/mol, XLogP of 3.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide is sourced from PubChem (CID 54777401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).