N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide

C18H18IN3O2S — CID 5121074

IUPACN-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCC(=O)N(C)c1ccc(NC(=S)NC(=O)c2ccc(C)c(I)c2)cc1
InChIInChI=1S/C18H18IN3O2S/c1-11-4-5-13(10-16(11)19)17(24)21-18(25)20-14-6-8-15(9-7-14)22(3)12(2)23/h4-10H,1-3H3,(H2,20,21,24,25)
InChIKeyMYFFSNABWGICBM-UHFFFAOYSA-N
MW467.33 g/mol
LogP3.71
Rot. Bonds3

About N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide

N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide (PubChem CID 5121074) has the molecular formula C18H18IN3O2S and a molecular weight of 467.33 g/mol. Its IUPAC name is N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
PubChem CID5121074
Molecular FormulaC18H18IN3O2S
Molecular Weight467.33 g/mol
Exact Mass467.02
IUPAC NameN-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCC(=O)N(C)c1ccc(NC(=S)NC(=O)c2ccc(C)c(I)c2)cc1
InChIInChI=1S/C18H18IN3O2S/c1-11-4-5-13(10-16(11)19)17(24)21-18(25)20-14-6-8-15(9-7-14)22(3)12(2)23/h4-10H,1-3H3,(H2,20,21,24,25)
InChIKeyMYFFSNABWGICBM-UHFFFAOYSA-N
XLogP3.71
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 53.71
H-Bond Donors ≤ 52
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-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642902
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
CID 54777401
3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17205200
N-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17196497
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17229895
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-methylbenzamide
CID 46762150
N-(4-acetamidophenyl)-3-iodo-4-methylbenzamide
CID 1014195
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 1014339
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17222114
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 1014380
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 17141488
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-chlorobenzamide
CID 4626889

Frequently Asked Questions

What is the IUPAC name of N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The IUPAC name of N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide (CID 5121074) is N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide.
What is the SMILES notation for N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The canonical SMILES for N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide is CC(=O)N(C)c1ccc(NC(=S)NC(=O)c2ccc(C)c(I)c2)cc1.
What is the InChIKey of N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The InChIKey is MYFFSNABWGICBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN3O2S/c1-11-4-5-13(10-16(11)19)17(24)21-18(25)20-14-6-8-15(9-7-14)22(3)12(2)23/h4-10H,1-3H3,(H2,20,21,24,25).
What are the key properties of N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide has a molecular weight of 467.33 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide is sourced from PubChem (CID 5121074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).