N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide

C24H22IN3O2S — CID 17222114

IUPACN-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCCN(C(=O)c1cccc(NC(=S)NC(=O)c2ccc(C)c(I)c2)c1)c1ccccc1
InChIInChI=1S/C24H22IN3O2S/c1-3-28(20-10-5-4-6-11-20)23(30)18-8-7-9-19(14-18)26-24(31)27-22(29)17-13-12-16(2)21(25)15-17/h4-15H,3H2,1-2H3,(H2,26,27,29,31)
InChIKeyUUFYEDVYZUHZCD-UHFFFAOYSA-N
MW543.43 g/mol
LogP5.39
Rot. Bonds5

About N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide

N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide (PubChem CID 17222114) has the molecular formula C24H22IN3O2S and a molecular weight of 543.43 g/mol. Its IUPAC name is N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
PubChem CID17222114
Molecular FormulaC24H22IN3O2S
Molecular Weight543.43 g/mol
Exact Mass543.05
IUPAC NameN-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCCN(C(=O)c1cccc(NC(=S)NC(=O)c2ccc(C)c(I)c2)c1)c1ccccc1
InChIInChI=1S/C24H22IN3O2S/c1-3-28(20-10-5-4-6-11-20)23(30)18-8-7-9-19(14-18)26-24(31)27-22(29)17-13-12-16(2)21(25)15-17/h4-15H,3H2,1-2H3,(H2,26,27,29,31)
InChIKeyUUFYEDVYZUHZCD-UHFFFAOYSA-N
XLogP5.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.43
LogP ≤ 55.39
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

N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17229895
3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222187
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 17222089
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17222179
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17222182
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 1014339
3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17229944
3-bromo-4-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17227949
3-acetamido-N-ethyl-N-phenylbenzamide
CID 17221925
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17222207
2-(2-ethoxyethoxy)-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222190
N-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 17222112

Frequently Asked Questions

What is the IUPAC name of N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The IUPAC name of N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide (CID 17222114) is N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide.
What is the SMILES notation for N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The canonical SMILES for N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide is CCN(C(=O)c1cccc(NC(=S)NC(=O)c2ccc(C)c(I)c2)c1)c1ccccc1.
What is the InChIKey of N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The InChIKey is UUFYEDVYZUHZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22IN3O2S/c1-3-28(20-10-5-4-6-11-20)23(30)18-8-7-9-19(14-18)26-24(31)27-22(29)17-13-12-16(2)21(25)15-17/h4-15H,3H2,1-2H3,(H2,26,27,29,31).
What are the key properties of N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide has a molecular weight of 543.43 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide is sourced from PubChem (CID 17222114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).