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

C18H18IN3O3S — CID 54777465

IUPACN-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(C)c(NC(C)=O)c2)cc1I
InChIInChI=1S/C18H18IN3O3S/c1-10-4-6-13(9-15(10)20-11(2)23)21-18(26)22-17(24)12-5-7-16(25-3)14(19)8-12/h4-9H,1-3H3,(H,20,23)(H2,21,22,24,26)
InChIKeyFDJUBSCWNISBIX-UHFFFAOYSA-N
MW483.33 g/mol
LogP3.69
Rot. Bonds4

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

N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide (PubChem CID 54777465) has the molecular formula C18H18IN3O3S and a molecular weight of 483.33 g/mol. Its IUPAC name is N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
PubChem CID54777465
Molecular FormulaC18H18IN3O3S
Molecular Weight483.33 g/mol
Exact Mass483.01
IUPAC NameN-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(C)c(NC(C)=O)c2)cc1I
InChIInChI=1S/C18H18IN3O3S/c1-10-4-6-13(9-15(10)20-11(2)23)21-18(26)22-17(24)12-5-7-16(25-3)14(19)8-12/h4-9H,1-3H3,(H,20,23)(H2,21,22,24,26)
InChIKeyFDJUBSCWNISBIX-UHFFFAOYSA-N
XLogP3.69
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 53.69
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

N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
CID 54777401
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide
CID 54777506
N-[(3,5-dichlorophenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 4633339
3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17219122
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 1014436
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815869
3-bromo-N-[3-[(3-bromo-4-methoxybenzoyl)amino]-4-methylphenyl]-4-methoxybenzamide
CID 4941361
N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 54784411
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide
CID 5090006
N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1181777
3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642902
(E)-N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 54777402

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide?
The IUPAC name of N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide (CID 54777465) is N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide.
What is the SMILES notation for N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide?
The canonical SMILES for N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(C)c(NC(C)=O)c2)cc1I.
What is the InChIKey of N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide?
The InChIKey is FDJUBSCWNISBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN3O3S/c1-10-4-6-13(9-15(10)20-11(2)23)21-18(26)22-17(24)12-5-7-16(25-3)14(19)8-12/h4-9H,1-3H3,(H,20,23)(H2,21,22,24,26).
What are the key properties of N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide?
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide has a molecular weight of 483.33 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide is sourced from PubChem (CID 54777465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).